tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C28H31Cl2N5O4 — CID 71003246

About tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 71003246) has the molecular formula C28H31Cl2N5O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 71003246
• Molecular Formula: C28H31Cl2N5O4
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.18
• IUPAC Name: tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)NC1=CC=C2C(CN(c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)N1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31Cl2N5O4/c1-17(33(5)27(38)39-28(2,3)4)25(36)32-24-15-14-23-22(31-24)16-34(20-10-6-18(29)7-11-20)26(37)35(23)21-12-8-19(30)9-13-21/h6-15,17,22,31H,16H2,1-5H3,(H,32,36)/t17-,22?/m0/s1
• InChIKey: SNJJTAHAHWLXJX-LBOXEOMUSA-N
• XLogP: 5.51
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 71003246) is tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)NC1=CC=C2C(CN(c3ccc(Cl)cc3)C(=O)N2c2ccc(Cl)cc2)N1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is SNJJTAHAHWLXJX-LBOXEOMUSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4/c1-17(33(5)27(38)39-28(2,3)4)25(36)32-24-15-14-23-22(31-24)16-34(20-10-6-18(29)7-11-20)26(37)35(23)21-12-8-19(30)9-13-21/h6-15,17,22,31H,16H2,1-5H3,(H,32,36)/t17-,22?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 572.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 71003246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).