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

C22H14ClN5O3 — CID 135682302

IUPACN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H14ClN5O3/c23-14-6-8-15(9-7-14)26-22-27-19(17(12-24)20(29)28-22)13-3-1-4-16(11-13)25-21(30)18-5-2-10-31-18/h1-11H,(H,25,30)(H2,26,27,28,29)
InChIKeyKRAIFKOGVRCVGN-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.55
Rot. Bonds5

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

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide (PubChem CID 135682302) has the molecular formula C22H14ClN5O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
PubChem CID135682302
Molecular FormulaC22H14ClN5O3
Molecular Weight431.84 g/mol
Exact Mass431.08
IUPAC NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)c3ccco3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H14ClN5O3/c23-14-6-8-15(9-7-14)26-22-27-19(17(12-24)20(29)28-22)13-3-1-4-16(11-13)25-21(30)18-5-2-10-31-18/h1-11H,(H,25,30)(H2,26,27,28,29)
InChIKeyKRAIFKOGVRCVGN-UHFFFAOYSA-N
XLogP4.55
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.55
H-Bond Donors ≤ 53
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-[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]formamide
CID 142008225
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
CID 135682381
2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682167
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
CID 135682341
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17296967
N-[3-(1H-pyrazol-5-yl)phenyl]furan-2-carboxamide
CID 37044226
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
CID 168589613
N-[4-[(4-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 823701

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide (CID 135682302) is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide is N#Cc1c(-c2cccc(NC(=O)c3ccco3)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]furan-2-carboxamide?
The InChIKey is KRAIFKOGVRCVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O3/c23-14-6-8-15(9-7-14)26-22-27-19(17(12-24)20(29)28-22)13-3-1-4-16(11-13)25-21(30)18-5-2-10-31-18/h1-11H,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide?
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide has a molecular weight of 431.84 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]furan-2-carboxamide is sourced from PubChem (CID 135682302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).