4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

C25H22N4O2 — CID 58978203

IUPAC4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CO)cc2)cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C25H22N4O2/c1-17-7-12-21(27-24(31)20-10-8-18(16-30)9-11-20)15-23(17)29-25-26-14-13-22(28-25)19-5-3-2-4-6-19/h2-15,30H,16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyBBKVEFULXGQNDG-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.94
Rot. Bonds6

About 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 58978203) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID58978203
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CO)cc2)cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C25H22N4O2/c1-17-7-12-21(27-24(31)20-10-8-18(16-30)9-11-20)15-23(17)29-25-26-14-13-22(28-25)19-5-3-2-4-6-19/h2-15,30H,16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyBBKVEFULXGQNDG-UHFFFAOYSA-N
XLogP4.94
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Cgp-53716
CID 9864718
(3-(4-((5-(Hydroxymethyl)-2-methylphenyl)(methyl)amino)pyrimidin-2-ylamino)-5-morpholinophenyl)(morpholino)methanone
CID 25015412
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 25123232
4-Methyl-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9822042
4-Methyl-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10110378
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 24877795
N-[4-({[2-(dimethylamino)-7-(hydroxymethyl)quinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026111
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 25123233
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 25128184
1-[2-fluoro-4-(6-{[(2R)-2-hydroxy-2-phenyl-ethyl]amino}-pyrimidin-4-yl)-phenyl]ethanone
CID 44204237
N-(2-aminophenyl)-4-((4-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570855

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (CID 58978203) is 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CO)cc2)cc1Nc1nccc(-c2ccccc2)n1.
What is the InChIKey of 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is BBKVEFULXGQNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17-7-12-21(27-24(31)20-10-8-18(16-30)9-11-20)15-23(17)29-25-26-14-13-22(28-25)19-5-3-2-4-6-19/h2-15,30H,16H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?
4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 410.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 58978203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).