tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride

C104H107Cl9N20O12S — CID 161453896

About tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride (PubChem CID 161453896) has the molecular formula C104H107Cl9N20O12S and a molecular weight of 2180.27 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride
• PubChem CID: 161453896
• Molecular Formula: C104H107Cl9N20O12S
• Molecular Weight: 2180.27 g/mol
• Exact Mass: 2174.53
• IUPAC Name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride
• SMILES: CC(C)(C)OC(=O)C1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CN1CCC(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.CSc1ncc2c(n1)OCN(c1c(Cl)cccc1Cl)C2=O.Cl.O=C1c2cnc(Nc3ccc(C4CCNCC4)cc3)nc2OCN1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H29Cl2N5O4.C24H23Cl2N5O2.C23H21Cl2N5O2.C16H24N2O2.C13H9Cl2N3O2S.ClH/c1-28(2,3)39-26(37)17-11-13-34(14-12-17)19-9-7-18(8-10-19)32-27-31-15-20-24(33-27)38-16-35(25(20)36)23-21(29)5-4-6-22(23)30;1-30-11-9-16(10-12-30)15-5-7-17(8-6-15)28-24-27-13-18-22(29-24)33-14-31(23(18)32)21-19(25)3-2-4-20(21)26;24-18-2-1-3-19(25)20(18)30-13-32-21-17(22(30)31)12-27-23(29-21)28-16-6-4-14(5-7-16)15-8-10-26-11-9-15;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-21-13-16-5-7-11(17-13)20-6-18(12(7)19)10-8(14)3-2-4-9(10)15;/h4-10,15,17H,11-14,16H2,1-3H3,(H,31,32,33);2-8,13,16H,9-12,14H2,1H3,(H,27,28,29);1-7,12,15,26H,8-11,13H2,(H,27,28,29);4-7,13H,8-11,17H2,1-3H3;2-5H,6H2,1H3;1H
• InChIKey: WBMHRSWOKFKGGL-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 357.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.27
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride?

The IUPAC name of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride (CID 161453896) is tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride.

What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride?

The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride is CC(C)(C)OC(=O)C1CCN(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1.CN1CCC(c2ccc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.CSc1ncc2c(n1)OCN(c1c(Cl)cccc1Cl)C2=O.Cl.O=C1c2cnc(Nc3ccc(C4CCNCC4)cc3)nc2OCN1c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride?

The InChIKey is WBMHRSWOKFKGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4.C24H23Cl2N5O2.C23H21Cl2N5O2.C16H24N2O2.C13H9Cl2N3O2S.ClH/c1-28(2,3)39-26(37)17-11-13-34(14-12-17)19-9-7-18(8-10-19)32-27-31-15-20-24(33-27)38-16-35(25(20)36)23-21(29)5-4-6-22(23)30;1-30-11-9-16(10-12-30)15-5-7-17(8-6-15)28-24-27-13-18-22(29-24)33-14-31(23(18)32)21-19(25)3-2-4-20(21)26;24-18-2-1-3-19(25)20(18)30-13-32-21-17(22(30)31)12-27-23(29-21)28-16-6-4-14(5-7-16)15-8-10-26-11-9-15;1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12;1-21-13-16-5-7-11(17-13)20-6-18(12(7)19)10-8(14)3-2-4-9(10)15;/h4-10,15,17H,11-14,16H2,1-3H3,(H,31,32,33);2-8,13,16H,9-12,14H2,1H3,(H,27,28,29);1-7,12,15,26H,8-11,13H2,(H,27,28,29);4-7,13H,8-11,17H2,1-3H3;2-5H,6H2,1H3;1H.

What are the key properties of tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride?

tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride has a molecular weight of 2180.27 g/mol, XLogP of 23.71, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 1-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]phenyl]piperidine-4-carboxylate;3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-(4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one;hydrochloride is sourced from PubChem (CID 161453896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).