cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C23H24ClN3O2 — CID 172591016

About cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 172591016) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 172591016
• Molecular Formula: C23H24ClN3O2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.16
• IUPAC Name: cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc(C4=CC=CCC4)c3)n2)C1
• InChI: InChI=1S/C23H24ClN3O2/c24-20-14-25-23(26-19-11-5-10-18(13-19)22(28)29)27-21(20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-2,4,6,8-9,12,14,18-19H,3,5,7,10-11,13H2,(H,28,29)(H,25,26,27)/t18-,19+/m0/s1
• InChIKey: XQVBBQIUAVEMMA-RBUKOAKNSA-N
• XLogP: 5.59
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 172591016) is cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc(C4=CC=CCC4)c3)n2)C1.

What is the InChIKey of cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is XQVBBQIUAVEMMA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-20-14-25-23(26-19-11-5-10-18(13-19)22(28)29)27-21(20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-2,4,6,8-9,12,14,18-19H,3,5,7,10-11,13H2,(H,28,29)(H,25,26,27)/t18-,19+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 409.92 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172591016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).