3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C28H37ClN2O3 — CID 139533288

About 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 139533288) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 139533288
• Molecular Formula: C28H37ClN2O3
• Molecular Weight: 485.07 g/mol
• Exact Mass: 484.25
• IUPAC Name: 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CCC(C)C1=CN(C23CC(C(=O)O)(C2)C3)C(=O)N[C@@]1(C)c1ccc([C@@H]2C[C@H]2C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C28H37ClN2O3/c1-7-16(2)21-12-31(28-13-27(14-28,15-28)23(32)33)24(34)30-26(21,6)17-8-9-18(22(29)10-17)19-11-20(19)25(3,4)5/h8-10,12,16,19-20H,7,11,13-15H2,1-6H3,(H,30,34)(H,32,33)/t16?,19-,20+,26-,27?,28?/m0/s1
• InChIKey: SYZQKMFFOBKQSN-VBAJEGPUSA-N
• XLogP: 6.67
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 139533288) is 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CCC(C)C1=CN(C23CC(C(=O)O)(C2)C3)C(=O)N[C@@]1(C)c1ccc([C@@H]2C[C@H]2C(C)(C)C)c(Cl)c1.

What is the InChIKey of 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is SYZQKMFFOBKQSN-VBAJEGPUSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-7-16(2)21-12-31(28-13-27(14-28,15-28)23(32)33)24(34)30-26(21,6)17-8-9-18(22(29)10-17)19-11-20(19)25(3,4)5/h8-10,12,16,19-20H,7,11,13-15H2,1-6H3,(H,30,34)(H,32,33)/t16?,19-,20+,26-,27?,28?/m0/s1.

What are the key properties of 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 485.07 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-5-butan-2-yl-6-[4-[(1R,2R)-2-tert-butylcyclopropyl]-3-chlorophenyl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 139533288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).