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

C21H16ClN7O3 — CID 135682341

IUPACN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)C3CNC(=O)N3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C21H16ClN7O3/c22-12-3-7-14(8-4-12)26-20-28-17(15(9-23)18(30)29-20)11-1-5-13(6-2-11)25-19(31)16-10-24-21(32)27-16/h1-8,16H,10H2,(H,25,31)(H2,24,27,32)(H2,26,28,29,30)
InChIKeyFZZRYHCDPNKXQV-UHFFFAOYSA-N
MW449.86 g/mol
LogP2.33
Rot. Bonds5

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

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 135682341) has the molecular formula C21H16ClN7O3 and a molecular weight of 449.86 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID135682341
Molecular FormulaC21H16ClN7O3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)C3CNC(=O)N3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C21H16ClN7O3/c22-12-3-7-14(8-4-12)26-20-28-17(15(9-23)18(30)29-20)11-1-5-13(6-2-11)25-19(31)16-10-24-21(32)27-16/h1-8,16H,10H2,(H,25,31)(H2,24,27,32)(H2,26,28,29,30)
InChIKeyFZZRYHCDPNKXQV-UHFFFAOYSA-N
XLogP2.33
TPSA151.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
CID 135682393
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
CID 135682381
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 135682314
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
CID 135682298
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 135682307
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]formamide
CID 142008225

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide (CID 135682341) is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide is N#Cc1c(-c2ccc(NC(=O)C3CNC(=O)N3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is FZZRYHCDPNKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O3/c22-12-3-7-14(8-4-12)26-20-28-17(15(9-23)18(30)29-20)11-1-5-13(6-2-11)25-19(31)16-10-24-21(32)27-16/h1-8,16H,10H2,(H,25,31)(H2,24,27,32)(H2,26,28,29,30).
What are the key properties of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide?
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 449.86 g/mol, XLogP of 2.33, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 135682341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).