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

C22H18ClN5O3 — CID 135682393

IUPACN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)C3CCCO3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H18ClN5O3/c23-14-5-9-16(10-6-14)26-22-27-19(17(12-24)20(29)28-22)13-3-7-15(8-4-13)25-21(30)18-2-1-11-31-18/h3-10,18H,1-2,11H2,(H,25,30)(H2,26,27,28,29)
InChIKeyGMDWNTHQHQZZKS-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.82
Rot. Bonds5

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

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide (PubChem CID 135682393) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
PubChem CID135682393
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC NameN-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
SMILESN#Cc1c(-c2ccc(NC(=O)C3CCCO3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C22H18ClN5O3/c23-14-5-9-16(10-6-14)26-22-27-19(17(12-24)20(29)28-22)13-3-7-15(8-4-13)25-21(30)18-2-1-11-31-18/h3-10,18H,1-2,11H2,(H,25,30)(H2,26,27,28,29)
InChIKeyGMDWNTHQHQZZKS-UHFFFAOYSA-N
XLogP3.82
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.82
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]-2-oxoimidazolidine-4-carboxamide
CID 135682341
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]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
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]morpholine-4-carboxamide
CID 135682307
2-(4-chloroanilino)-5-cyano-4-[4-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682168
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
(2R)-N-[2-(4-chlorophenyl)pyrimidin-5-yl]oxolane-2-carboxamide
CID 95100497
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
N-[4-(2-cyanoanilino)phenyl]oxolane-2-carboxamide
CID 112989824

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide (CID 135682393) is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide is N#Cc1c(-c2ccc(NC(=O)C3CCCO3)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]oxolane-2-carboxamide?
The InChIKey is GMDWNTHQHQZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-14-5-9-16(10-6-14)26-22-27-19(17(12-24)20(29)28-22)13-3-7-15(8-4-13)25-21(30)18-2-1-11-31-18/h3-10,18H,1-2,11H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide?
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide has a molecular weight of 435.87 g/mol, XLogP of 3.82, 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]oxolane-2-carboxamide is sourced from PubChem (CID 135682393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).