N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide

C24H26F2N4O3 — CID 134290918

IUPACN-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide
SMILESCCCCN(C=O)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H26F2N4O3/c1-4-5-8-29(15-31)20-7-6-16(2)21(12-20)27-24-28-23(32)22(33-3)14-30(24)13-17-9-18(25)11-19(26)10-17/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,27,28,32)
InChIKeyXWGQBSQWGZSZHA-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.39
Rot. Bonds10

About N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide

N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide (PubChem CID 134290918) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide.

Molecular Properties

Compound NameN-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide
PubChem CID134290918
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide
SMILESCCCCN(C=O)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H26F2N4O3/c1-4-5-8-29(15-31)20-7-6-16(2)21(12-20)27-24-28-23(32)22(33-3)14-30(24)13-17-9-18(25)11-19(26)10-17/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,27,28,32)
InChIKeyXWGQBSQWGZSZHA-UHFFFAOYSA-N
XLogP4.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-benzyl-2-[5-(dihydroxyamino)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 158183969
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
CID 134290941
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide?
The IUPAC name of N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide (CID 134290918) is N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide.
What is the SMILES notation for N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide?
The canonical SMILES for N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide is CCCCN(C=O)c1ccc(C)c(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide?
The InChIKey is XWGQBSQWGZSZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-4-5-8-29(15-31)20-7-6-16(2)21(12-20)27-24-28-23(32)22(33-3)14-30(24)13-17-9-18(25)11-19(26)10-17/h6-7,9-12,14-15H,4-5,8,13H2,1-3H3,(H,27,28,32).
What are the key properties of N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide?
N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide has a molecular weight of 456.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[[1-[(3,5-difluorophenyl)methyl]-5-methoxy-4-oxopyrimidin-2-yl]amino]-4-methylphenyl]formamide is sourced from PubChem (CID 134290918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).