2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

C21H19N5O2 — CID 71556767

IUPAC2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3ccccc3C)cn2)c1
InChIInChI=1S/C21H19N5O2/c1-3-19(27)24-15-8-6-9-16(11-15)26-21-22-12-17(13-23-21)25-20(28)18-10-5-4-7-14(18)2/h3-13H,1H2,2H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyHPJHXWTXYIRRBU-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.91
Rot. Bonds6

About 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide

2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (PubChem CID 71556767) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
PubChem CID71556767
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3ccccc3C)cn2)c1
InChIInChI=1S/C21H19N5O2/c1-3-19(27)24-15-8-6-9-16(11-15)26-21-22-12-17(13-23-21)25-20(28)18-10-5-4-7-14(18)2/h3-13H,1H2,2H3,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyHPJHXWTXYIRRBU-UHFFFAOYSA-N
XLogP3.91
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 129047624
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
CID 145293912

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide (CID 71556767) is 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3ccccc3C)cn2)c1.
What is the InChIKey of 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is HPJHXWTXYIRRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-3-19(27)24-15-8-6-9-16(11-15)26-21-22-12-17(13-23-21)25-20(28)18-10-5-4-7-14(18)2/h3-13H,1H2,2H3,(H,24,27)(H,25,28)(H,22,23,26).
What are the key properties of 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide?
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 373.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 71556767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).