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

C22H19ClN6O2 — CID 135682314

IUPACN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3CCCN3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H19ClN6O2/c23-14-6-8-15(9-7-14)27-22-28-19(17(12-24)20(30)29-22)13-3-1-4-16(11-13)26-21(31)18-5-2-10-25-18/h1,3-4,6-9,11,18,25H,2,5,10H2,(H,26,31)(H2,27,28,29,30)
InChIKeyXLNTZNQFJPNYJC-UHFFFAOYSA-N
MW434.89 g/mol
LogP3.40
Rot. Bonds5

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

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 135682314) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID135682314
Molecular FormulaC22H19ClN6O2
Molecular Weight434.89 g/mol
Exact Mass434.13
IUPAC NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)C3CCCN3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H19ClN6O2/c23-14-6-8-15(9-7-14)27-22-28-19(17(12-24)20(30)29-22)13-3-1-4-16(11-13)26-21(31)18-5-2-10-25-18/h1,3-4,6-9,11,18,25H,2,5,10H2,(H,26,31)(H2,27,28,29,30)
InChIKeyXLNTZNQFJPNYJC-UHFFFAOYSA-N
XLogP3.40
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 53.40
H-Bond Donors ≤ 54
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]-5-oxooxolane-2-carboxamide
CID 135682298
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]-2-oxoimidazolidine-4-carboxamide
CID 135682341
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]-3-(1H-imidazol-5-yl)-2-oxopropanamide
CID 135682270
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
CID 135682393
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135682142
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
N-(4-chloro-3-cyanophenyl)pyrrolidine-2-carboxamide
CID 43233967
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 135682314) is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is N#Cc1c(-c2cccc(NC(=O)C3CCCN3)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]pyrrolidine-2-carboxamide?
The InChIKey is XLNTZNQFJPNYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c23-14-6-8-15(9-7-14)27-22-28-19(17(12-24)20(30)29-22)13-3-1-4-16(11-13)26-21(31)18-5-2-10-25-18/h1,3-4,6-9,11,18,25H,2,5,10H2,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 434.89 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135682314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).