N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C33H36FN5O5 — CID 155288410

About N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 155288410) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 155288410
• Molecular Formula: C33H36FN5O5
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-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)c1CNCC(C)(C)C(N)=O
• InChI: InChI=1S/C33H36FN5O5/c1-18-21(20-13-26(34)24(28(14-20)44-6)15-36-17-33(3,4)31(35)42)9-7-10-22(18)23-11-8-12-27(19(23)2)38-29(40)25-16-37-32(43)39(5)30(25)41/h7-14,16,36H,15,17H2,1-6H3,(H2,35,42)(H,37,43)(H,38,40)
• InChIKey: VHCWIRFKUWZELZ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 148.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 155288410) is N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-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)c1CNCC(C)(C)C(N)=O.

What is the InChIKey of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is VHCWIRFKUWZELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-18-21(20-13-26(34)24(28(14-20)44-6)15-36-17-33(3,4)31(35)42)9-7-10-22(18)23-11-8-12-27(19(23)2)38-29(40)25-16-37-32(43)39(5)30(25)41/h7-14,16,36H,15,17H2,1-6H3,(H2,35,42)(H,37,43)(H,38,40).

What are the key properties of N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?

N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155288410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).