tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane

C98H141Cl3N24O16 — CID 157097388

About tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane

tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane (PubChem CID 157097388) has the molecular formula C98H141Cl3N24O16 and a molecular weight of 2017.72 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane
• PubChem CID: 157097388
• Molecular Formula: C98H141Cl3N24O16
• Molecular Weight: 2017.72 g/mol
• Exact Mass: 2015.00
• IUPAC Name: tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.C[C@H]1COCCN1c1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1CCN(C(=O)OC(C)(C)C)C2.C[C@H]1COCCN1c1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1CCNC2.C[C@H]1COCCN1c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(N2CCc3c(nc(-c4ccc([NH+]([O-])O)cc4)nc3N3CCOC[C@@H]3C)C2)ncn1
• InChI: InChI=1S/C23H27N7O3.C23H31N5O5.C18H23N5O3.C17H25ClN4O3.C12H15Cl2N3O2.5CH4/c1-15-11-21(25-14-24-15)28-8-7-19-20(12-28)26-22(17-3-5-18(6-4-17)30(31)32)27-23(19)29-9-10-33-13-16(29)2;1-15-14-32-12-11-27(15)21-18-9-10-26(22(29)33-23(2,3)4)13-19(18)24-20(25-21)16-5-7-17(8-6-16)28(30)31;1-12-11-26-9-8-22(12)18-15-6-7-19-10-16(15)20-17(21-18)13-2-4-14(5-3-13)23(24)25;1-11-10-24-8-7-22(11)14-12-5-6-21(16(23)25-17(2,3)4)9-13(12)19-15(18)20-14;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;;;;;/h3-6,11,14,16,30-31H,7-10,12-13H2,1-2H3;5-8,15,28,30H,9-14H2,1-4H3;2-5,12,19,23-24H,6-11H2,1H3;11H,5-10H2,1-4H3;4-6H2,1-3H3;5*1H4/t16-;15-;12-;11-;;;;;;/m0000....../s1
• InChIKey: AFJGFHCMYBOVPD-HFHDWIHSSA-N
• XLogP: 12.82
• TPSA: 451.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.72
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane?

The IUPAC name of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane (CID 157097388) is tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane.

What is the SMILES notation for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane?

The canonical SMILES for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane is C.C.C.C.C.CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.C[C@H]1COCCN1c1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1CCN(C(=O)OC(C)(C)C)C2.C[C@H]1COCCN1c1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1CCNC2.C[C@H]1COCCN1c1nc(Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(N2CCc3c(nc(-c4ccc([NH+]([O-])O)cc4)nc3N3CCOC[C@@H]3C)C2)ncn1.

What is the InChIKey of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane?

The InChIKey is AFJGFHCMYBOVPD-HFHDWIHSSA-N. The full InChI is InChI=1S/C23H27N7O3.C23H31N5O5.C18H23N5O3.C17H25ClN4O3.C12H15Cl2N3O2.5CH4/c1-15-11-21(25-14-24-15)28-8-7-19-20(12-28)26-22(17-3-5-18(6-4-17)30(31)32)27-23(19)29-9-10-33-13-16(29)2;1-15-14-32-12-11-27(15)21-18-9-10-26(22(29)33-23(2,3)4)13-19(18)24-20(25-21)16-5-7-17(8-6-16)28(30)31;1-12-11-26-9-8-22(12)18-15-6-7-19-10-16(15)20-17(21-18)13-2-4-14(5-3-13)23(24)25;1-11-10-24-8-7-22(11)14-12-5-6-21(16(23)25-17(2,3)4)9-13(12)19-15(18)20-14;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13;;;;;/h3-6,11,14,16,30-31H,7-10,12-13H2,1-2H3;5-8,15,28,30H,9-14H2,1-4H3;2-5,12,19,23-24H,6-11H2,1H3;11H,5-10H2,1-4H3;4-6H2,1-3H3;5*1H4/t16-;15-;12-;11-;;;;;;/m0000....../s1.

What are the key properties of tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane?

tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane has a molecular weight of 2017.72 g/mol, XLogP of 12.82, 11 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(6-methylpyrimidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzeneamine oxide;methane is sourced from PubChem (CID 157097388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).