N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide

C18H12ClN5O2 — CID 142008225

IUPACN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
SMILESN#Cc1c(-c2cccc(NC=O)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H12ClN5O2/c19-12-4-6-13(7-5-12)22-18-23-16(15(9-20)17(26)24-18)11-2-1-3-14(8-11)21-10-25/h1-8,10H,(H,21,25)(H2,22,23,24,26)
InChIKeyXPDSXAVRVHIXST-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.27
Rot. Bonds5

About N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide (PubChem CID 142008225) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
PubChem CID142008225
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
SMILESN#Cc1c(-c2cccc(NC=O)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H12ClN5O2/c19-12-4-6-13(7-5-12)22-18-23-16(15(9-20)17(26)24-18)11-2-1-3-14(8-11)21-10-25/h1-8,10H,(H,21,25)(H2,22,23,24,26)
InChIKeyXPDSXAVRVHIXST-UHFFFAOYSA-N
XLogP3.27
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682167
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 135682307
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
CID 135682298
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 135682314
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-(1H-imidazol-5-yl)-2-oxopropanamide
CID 135682270
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213
5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 135682228
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide (CID 142008225) is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide is N#Cc1c(-c2cccc(NC=O)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide?
The InChIKey is XPDSXAVRVHIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c19-12-4-6-13(7-5-12)22-18-23-16(15(9-20)17(26)24-18)11-2-1-3-14(8-11)21-10-25/h1-8,10H,(H,21,25)(H2,22,23,24,26).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide?
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide has a molecular weight of 365.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide is sourced from PubChem (CID 142008225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).