N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide

C28H25ClN6O3 — CID 174324383

About N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide

N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide (PubChem CID 174324383) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• PubChem CID: 174324383
• Molecular Formula: C28H25ClN6O3
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(Nc4ncccn4)cc3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C28H25ClN6O3/c1-19-6-8-21(9-7-19)12-15-23(36)33-24-25(29)35(28(38)34(2)26(24)37)18-3-5-20-10-13-22(14-11-20)32-27-30-16-4-17-31-27/h4,6-11,13-14,16-17H,12,15,18H2,1-2H3,(H,33,36)(H,30,31,32)
• InChIKey: GONCQMWSYOQRIK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The IUPAC name of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide (CID 174324383) is N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

What is the SMILES notation for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The canonical SMILES for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(Nc4ncccn4)cc3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The InChIKey is GONCQMWSYOQRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-19-6-8-21(9-7-19)12-15-23(36)33-24-25(29)35(28(38)34(2)26(24)37)18-3-5-20-10-13-22(14-11-20)32-27-30-16-4-17-31-27/h4,6-11,13-14,16-17H,12,15,18H2,1-2H3,(H,33,36)(H,30,31,32).

What are the key properties of N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 529.00 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-methyl-2,6-dioxo-3-[3-[4-(pyrimidin-2-ylamino)phenyl]prop-2-ynyl]pyrimidin-5-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 174324383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).