tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

C45H65ClN10O7 — CID 161333707

About tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 161333707) has the molecular formula C45H65ClN10O7 and a molecular weight of 893.53 g/mol. Its IUPAC name is tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 161333707
• Molecular Formula: C45H65ClN10O7
• Molecular Weight: 893.53 g/mol
• Exact Mass: 892.47
• IUPAC Name: tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(N3CCOCC3)nc(Cl)nc2C1(C)C.CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)N(C(=O)OC(C)(C)C)CC3)cc1
• InChI: InChI=1S/C27H38N6O4.C18H27ClN4O3/c1-7-28-24(34)29-19-10-8-18(9-11-19)22-30-21-20(23(31-22)32-14-16-36-17-15-32)12-13-33(27(21,5)6)25(35)37-26(2,3)4;1-17(2,3)26-16(24)23-7-6-12-13(18(23,4)5)20-15(19)21-14(12)22-8-10-25-11-9-22/h8-11H,7,12-17H2,1-6H3,(H2,28,29,34);6-11H2,1-5H3
• InChIKey: VLTDGJKCVUDFFF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 176.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.53
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 161333707) is tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(N3CCOCC3)nc(Cl)nc2C1(C)C.CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)N(C(=O)OC(C)(C)C)CC3)cc1.

What is the InChIKey of tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is VLTDGJKCVUDFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4.C18H27ClN4O3/c1-7-28-24(34)29-19-10-8-18(9-11-19)22-30-21-20(23(31-22)32-14-16-36-17-15-32)12-13-33(27(21,5)6)25(35)37-26(2,3)4;1-17(2,3)26-16(24)23-7-6-12-13(18(23,4)5)20-15(19)21-14(12)22-8-10-25-11-9-22/h8-11H,7,12-17H2,1-6H3,(H2,28,29,34);6-11H2,1-5H3.

What are the key properties of tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 893.53 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-morpholin-4-yl-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 161333707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).