N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

C24H26ClFN4O5 — CID 118579700

About N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide

N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (PubChem CID 118579700) has the molecular formula C24H26ClFN4O5 and a molecular weight of 504.95 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
• PubChem CID: 118579700
• Molecular Formula: C24H26ClFN4O5
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide
• SMILES: CC(C)Oc1ccc(Nc2ncc(NC(=O)C(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1F
• InChI: InChI=1S/C24H26ClFN4O5/c1-14(2)35-21-8-7-18(9-19(21)26)28-24-27-10-20(29-22(33)16(12-31)13-32)23(34)30(24)11-15-3-5-17(25)6-4-15/h3-10,14,16,31-32H,11-13H2,1-2H3,(H,27,28)(H,29,33)
• InChIKey: ONDCUQVSXINORB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide (CID 118579700) is N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide is CC(C)Oc1ccc(Nc2ncc(NC(=O)C(CO)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1F.

What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

The InChIKey is ONDCUQVSXINORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O5/c1-14(2)35-21-8-7-18(9-19(21)26)28-24-27-10-20(29-22(33)16(12-31)13-32)23(34)30(24)11-15-3-5-17(25)6-4-15/h3-10,14,16,31-32H,11-13H2,1-2H3,(H,27,28)(H,29,33).

What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide?

N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide has a molecular weight of 504.95 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-propan-2-yloxyanilino)-6-oxopyrimidin-5-yl]-3-hydroxy-2-(hydroxymethyl)propanamide is sourced from PubChem (CID 118579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).