N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C31H33FN4O4 — CID 155288391

IUPACN-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)CCO
InChIInChI=1S/C31H33FN4O4/c1-19-22(21-14-27(32)26(29(15-21)40-5)17-35(3)12-13-37)8-6-9-23(19)24-10-7-11-28(20(24)2)34-30(38)25-16-33-18-36(4)31(25)39/h6-11,14-16,18,37H,12-13,17H2,1-5H3,(H,34,38)
InChIKeyWHSGWUXELFMTKK-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.56
Rot. Bonds9

About N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 155288391) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID155288391
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC NameN-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)CCO
InChIInChI=1S/C31H33FN4O4/c1-19-22(21-14-27(32)26(29(15-21)40-5)17-35(3)12-13-37)8-6-9-23(19)24-10-7-11-28(20(24)2)34-30(38)25-16-33-18-36(4)31(25)39/h6-11,14-16,18,37H,12-13,17H2,1-5H3,(H,34,38)
InChIKeyWHSGWUXELFMTKK-UHFFFAOYSA-N
XLogP4.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 155288391) is N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CN(C)CCO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is WHSGWUXELFMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-19-22(21-14-27(32)26(29(15-21)40-5)17-35(3)12-13-37)8-6-9-23(19)24-10-7-11-28(20(24)2)34-30(38)25-16-33-18-36(4)31(25)39/h6-11,14-16,18,37H,12-13,17H2,1-5H3,(H,34,38).
What are the key properties of N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).