2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C17H9Cl3N4O — CID 135476213

IUPAC2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C17H9Cl3N4O/c18-9-1-4-11(5-2-9)22-17-23-15(13(8-21)16(25)24-17)12-6-3-10(19)7-14(12)20/h1-7H,(H2,22,23,24,25)
InChIKeyPRXIBJVHGJXUIB-UHFFFAOYSA-N
MW391.65 g/mol
LogP5.01
Rot. Bonds3

About 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135476213) has the molecular formula C17H9Cl3N4O and a molecular weight of 391.65 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135476213
Molecular FormulaC17H9Cl3N4O
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Name2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C17H9Cl3N4O/c18-9-1-4-11(5-2-9)22-17-23-15(13(8-21)16(25)24-17)12-6-3-10(19)7-14(12)20/h1-7H,(H2,22,23,24,25)
InChIKeyPRXIBJVHGJXUIB-UHFFFAOYSA-N
XLogP5.01
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.65
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135476213) is 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PRXIBJVHGJXUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N4O/c18-9-1-4-11(5-2-9)22-17-23-15(13(8-21)16(25)24-17)12-6-3-10(19)7-14(12)20/h1-7H,(H2,22,23,24,25).
What are the key properties of 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 391.65 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-(2,4-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).