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

C22H19ClN6O3 — CID 135682307

IUPACN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)N3CCOCC3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H19ClN6O3/c23-15-4-6-16(7-5-15)25-21-27-19(18(13-24)20(30)28-21)14-2-1-3-17(12-14)26-22(31)29-8-10-32-11-9-29/h1-7,12H,8-11H2,(H,26,31)(H2,25,27,28,30)
InChIKeyVHKNIACABHGIFS-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.57
Rot. Bonds4

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

N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 135682307) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID135682307
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC NameN-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
SMILESN#Cc1c(-c2cccc(NC(=O)N3CCOCC3)c2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H19ClN6O3/c23-15-4-6-16(7-5-15)25-21-27-19(18(13-24)20(30)28-21)14-2-1-3-17(12-14)26-22(31)29-8-10-32-11-9-29/h1-7,12H,8-11H2,(H,26,31)(H2,25,27,28,30)
InChIKeyVHKNIACABHGIFS-UHFFFAOYSA-N
XLogP3.57
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.57
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]-5-oxooxolane-2-carboxamide
CID 135682298
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-2-carboxamide
CID 135682302
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 135682314
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]-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
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxoimidazolidine-4-carboxamide
CID 135682341
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
CID 135682331
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
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide (CID 135682307) is N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide is N#Cc1c(-c2cccc(NC(=O)N3CCOCC3)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]morpholine-4-carboxamide?
The InChIKey is VHKNIACABHGIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c23-15-4-6-16(7-5-15)25-21-27-19(18(13-24)20(30)28-21)14-2-1-3-17(12-14)26-22(31)29-8-10-32-11-9-29/h1-7,12H,8-11H2,(H,26,31)(H2,25,27,28,30).
What are the key properties of N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide?
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 3.57, 4 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]morpholine-4-carboxamide is sourced from PubChem (CID 135682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).