4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide

C20H19N5O2 — CID 117086677

IUPAC4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)ncc2C)cc1
InChIInChI=1S/C20H19N5O2/c1-12-11-22-20(15-5-3-14(4-6-15)18(21)27)25-19(12)24-17-9-7-16(8-10-17)23-13(2)26/h3-11H,1-2H3,(H2,21,27)(H,23,26)(H,22,24,25)
InChIKeySSCJOQXQTROYOU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.25
Rot. Bonds5

About 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide

4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide (PubChem CID 117086677) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide
PubChem CID117086677
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide
SMILESCC(=O)Nc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)ncc2C)cc1
InChIInChI=1S/C20H19N5O2/c1-12-11-22-20(15-5-3-14(4-6-15)18(21)27)25-19(12)24-17-9-7-16(8-10-17)23-13(2)26/h3-11H,1-2H3,(H2,21,27)(H,23,26)(H,22,24,25)
InChIKeySSCJOQXQTROYOU-UHFFFAOYSA-N
XLogP3.25
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(3-acetylphenyl)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083241
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
5-methyl-2-N-(3-methylbut-2-en-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 71158953
4-N-(4-acetamidophenyl)benzene-1,4-dicarboxamide
CID 27648779
4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 46853031
N-[4-[(5-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 117080779
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[4-[(5-carbamothioyl-2-pyridinyl)amino]phenyl]acetamide
CID 24705827
4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
CID 67093826
N-[4-[[4-(4-acetamidoanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 159166665
N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
CID 62683421
N-[4-[[4,6-bis(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 11763127

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide?
The IUPAC name of 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide (CID 117086677) is 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide is CC(=O)Nc1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)ncc2C)cc1.
What is the InChIKey of 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide?
The InChIKey is SSCJOQXQTROYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-11-22-20(15-5-3-14(4-6-15)18(21)27)25-19(12)24-17-9-7-16(8-10-17)23-13(2)26/h3-11H,1-2H3,(H2,21,27)(H,23,26)(H,22,24,25).
What are the key properties of 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide?
4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide has a molecular weight of 361.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetamidoanilino)-5-methylpyrimidin-2-yl]benzamide is sourced from PubChem (CID 117086677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).