4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

C22H21FN4O3 — CID 20824255

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1
InChIInChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLNQYHBMHVGXLHE-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.79
Rot. Bonds7

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 20824255) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID20824255
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1
InChIInChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLNQYHBMHVGXLHE-UHFFFAOYSA-N
XLogP2.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 74
CID 44520963
Pyrimidine-4-carboxamide, 78
CID 44520965
2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-3-methoxybenzamide
CID 27478437
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 20824255) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is COc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LNQYHBMHVGXLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).