2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

C19H17ClN6O2 — CID 172629051

IUPAC2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1Nc1cccc(=O)[nH]1
InChIInChI=1S/C19H17ClN6O2/c1-2-10-21-18(28)14-11-22-19(23-13-8-6-12(20)7-9-13)26-17(14)25-15-4-3-5-16(27)24-15/h2-9,11H,1,10H2,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyKTZDHKGPEDHWSG-UHFFFAOYSA-N
MW396.84 g/mol
LogP3.22
Rot. Bonds7

About 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 172629051) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID172629051
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1Nc1cccc(=O)[nH]1
InChIInChI=1S/C19H17ClN6O2/c1-2-10-21-18(28)14-11-22-19(23-13-8-6-12(20)7-9-13)26-17(14)25-15-4-3-5-16(27)24-15/h2-9,11H,1,10H2,(H,21,28)(H3,22,23,24,25,26,27)
InChIKeyKTZDHKGPEDHWSG-UHFFFAOYSA-N
XLogP3.22
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
4-[[6-(6-fluoro-3-pyridinyl)-2-pyridinyl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 170284798
4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-[(7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-a]imidazol-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 176966928
4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524074
2-[4-(4-methylpiperazin-1-yl)anilino]-4-[[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-3-yl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 166899064
4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 139482282
4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172628825
2-methyl-6-oxo-N-prop-2-enyl-1H-pyrimidine-5-carboxamide
CID 110848195
4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-2-[4-[9-methoxynonanoyl(methyl)amino]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 176767267
4-[3-(1-methylpiperidin-4-yl)oxyanilino]-2-[(1-methylpyrazol-4-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172628955
2-[(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 137472173

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 172629051) is 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1Nc1cccc(=O)[nH]1.
What is the InChIKey of 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is KTZDHKGPEDHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-2-10-21-18(28)14-11-22-19(23-13-8-6-12(20)7-9-13)26-17(14)25-15-4-3-5-16(27)24-15/h2-9,11H,1,10H2,(H,21,28)(H3,22,23,24,25,26,27).
What are the key properties of 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?
2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 172629051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).