2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H13ClN4O3 — CID 135682142

IUPAC2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H13ClN4O3/c20-12-2-4-13(5-3-12)22-19-23-17(14(10-21)18(25)24-19)11-1-6-15-16(9-11)27-8-7-26-15/h1-6,9H,7-8H2,(H2,22,23,24,25)
InChIKeyCDYNBKFBJUHNMP-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135682142) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135682142
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H13ClN4O3/c20-12-2-4-13(5-3-12)22-19-23-17(14(10-21)18(25)24-19)11-1-6-15-16(9-11)27-8-7-26-15/h1-6,9H,7-8H2,(H2,22,23,24,25)
InChIKeyCDYNBKFBJUHNMP-UHFFFAOYSA-N
XLogP3.48
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
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]formamide
CID 142008225
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]methanesulfonamide
CID 135682384
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-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135476213
2-(4-chloroanilino)-5-cyano-4-[3-(dimethylsulfamoylamino)phenyl]-6-oxo-1H-pyrimidine
CID 135682167
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]oxolane-2-carboxamide
CID 135682393
N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-5-oxooxolane-2-carboxamide
CID 135682298
N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]furan-3-carboxamide
CID 135682381
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]furan-2-carboxamide
CID 135682302
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135682142) is 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CDYNBKFBJUHNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c20-12-2-4-13(5-3-12)22-19-23-17(14(10-21)18(25)24-19)11-1-6-15-16(9-11)27-8-7-26-15/h1-6,9H,7-8H2,(H2,22,23,24,25).
What are the key properties of 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135682142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).