N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C32H31FN4O6 — CID 155723500

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 155723500) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 155723500
• Molecular Formula: C32H31FN4O6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4c[nH]c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CN[C@@H]1COCC1=O
• InChI: InChI=1S/C32H31FN4O6/c1-17-20(19-11-25(33)23(29(12-19)42-4)13-34-27-15-43-16-28(27)38)7-5-8-21(17)22-9-6-10-26(18(22)2)36-30(39)24-14-35-32(41)37(3)31(24)40/h5-12,14,27,34H,13,15-16H2,1-4H3,(H,35,41)(H,36,39)/t27-/m1/s1
• InChIKey: LNAGNJBAFVHYJD-HHHXNRCGSA-N
• XLogP: 3.48
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 155723500) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4c[nH]c(=O)n(C)c4=O)c3C)c2C)cc(F)c1CN[C@@H]1COCC1=O.

What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is LNAGNJBAFVHYJD-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H31FN4O6/c1-17-20(19-11-25(33)23(29(12-19)42-4)13-34-27-15-43-16-28(27)38)7-5-8-21(17)22-9-6-10-26(18(22)2)36-30(39)24-14-35-32(41)37(3)31(24)40/h5-12,14,27,34H,13,15-16H2,1-4H3,(H,35,41)(H,36,39)/t27-/m1/s1.

What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 586.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-4-oxooxolan-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).