6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C30H27ClN6O3 — CID 176864479

About 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864479) has the molecular formula C30H27ClN6O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864479
• Molecular Formula: C30H27ClN6O3
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4cc(C)nc(C)n4)cc3)c(C)c(=O)n2c1
• InChI: InChI=1S/C30H27ClN6O3/c1-15-12-22(18(4)33-23-10-11-25(31)35-27(23)30(39)40)28-36-26(17(3)29(38)37(28)14-15)21-8-6-20(7-9-21)24-13-16(2)32-19(5)34-24/h6-14,18,33H,1-5H3,(H,39,40)/t18-/m1/s1
• InChIKey: IFNDYEZTOOOMPZ-GOSISDBHSA-N
• XLogP: 5.97
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864479) is 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4cc(C)nc(C)n4)cc3)c(C)c(=O)n2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is IFNDYEZTOOOMPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27ClN6O3/c1-15-12-22(18(4)33-23-10-11-25(31)35-27(23)30(39)40)28-36-26(17(3)29(38)37(28)14-15)21-8-6-20(7-9-21)24-13-16(2)32-19(5)34-24/h6-14,18,33H,1-5H3,(H,39,40)/t18-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 555.04 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).