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

C22H14ClN5O3 — CID 135682381

IUPACN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)c3ccoc3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H14ClN5O3/c23-15-3-7-17(8-4-15)26-22-27-19(18(11-24)21(30)28-22)13-1-5-16(6-2-13)25-20(29)14-9-10-31-12-14/h1-10,12H,(H,25,29)(H2,26,27,28,30)
InChIKeyLVLCVGIVLFRCBJ-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.55
Rot. Bonds5

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

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide (PubChem CID 135682381) has the molecular formula C22H14ClN5O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
PubChem CID135682381
Molecular FormulaC22H14ClN5O3
Molecular Weight431.84 g/mol
Exact Mass431.08
IUPAC NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)c3ccoc3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H14ClN5O3/c23-15-3-7-17(8-4-15)26-22-27-19(18(11-24)21(30)28-22)13-1-5-16(6-2-13)25-20(29)14-9-10-31-12-14/h1-10,12H,(H,25,29)(H2,26,27,28,30)
InChIKeyLVLCVGIVLFRCBJ-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-[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]-2-oxoimidazolidine-4-carboxamide
CID 135682341
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
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-[4-[5-cyano-2-(4-methylanilino)-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methoxypropanamide
CID 142008210
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]furan-3-carboxamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide (CID 135682381) is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide is N#Cc1c(-c2ccc(NC(=O)c3ccoc3)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]furan-3-carboxamide?
The InChIKey is LVLCVGIVLFRCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O3/c23-15-3-7-17(8-4-15)26-22-27-19(18(11-24)21(30)28-22)13-1-5-16(6-2-13)25-20(29)14-9-10-31-12-14/h1-10,12H,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide?
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-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-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide is sourced from PubChem (CID 135682381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).