1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate

C31H30BrClF3N5O5 — CID 171468769

About 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate

1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate (PubChem CID 171468769) has the molecular formula C31H30BrClF3N5O5 and a molecular weight of 724.96 g/mol. Its IUPAC name is 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate
• PubChem CID: 171468769
• Molecular Formula: C31H30BrClF3N5O5
• Molecular Weight: 724.96 g/mol
• Exact Mass: 723.11
• IUPAC Name: 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate
• SMILES: C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)OC(C)Cl)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C31H30BrClF3N5O5/c1-6-16(2)37-29-38-25-15-40(27(43)20-9-12-24(32)23(14-20)31(34,35)36)17(3)13-22(25)28(44)41(29)21-10-7-19(8-11-21)26(42)39(5)30(45)46-18(4)33/h6-12,14,16-18H,1,13,15H2,2-5H3,(H,37,38)/t16-,17+,18?/m0/s1
• InChIKey: CMLXUNUUFWMOKJ-MYFVLZFPSA-N
• XLogP: 6.38
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate?

The IUPAC name of 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate (CID 171468769) is 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate.

What is the SMILES notation for 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate?

The canonical SMILES for 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate is C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)OC(C)Cl)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate?

The InChIKey is CMLXUNUUFWMOKJ-MYFVLZFPSA-N. The full InChI is InChI=1S/C31H30BrClF3N5O5/c1-6-16(2)37-29-38-25-15-40(27(43)20-9-12-24(32)23(14-20)31(34,35)36)17(3)13-22(25)28(44)41(29)21-10-7-19(8-11-21)26(42)39(5)30(45)46-18(4)33/h6-12,14,16-18H,1,13,15H2,2-5H3,(H,37,38)/t16-,17+,18?/m0/s1.

What are the key properties of 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate?

1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate has a molecular weight of 724.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloroethyl N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylcarbamate is sourced from PubChem (CID 171468769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).