2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H14Cl2N4O2 — CID 137301699

IUPAC2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCc3ccc(Cl)cc3Cl)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14Cl2N4O2/c1-27-14-6-3-11(4-7-14)17-15(9-22)18(26)25-19(24-17)23-10-12-2-5-13(20)8-16(12)21/h2-8H,10H2,1H3,(H2,23,24,25,26)
InChIKeyXCBGBJLTYJXOIN-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.24
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 137301699) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID137301699
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Name2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(NCc3ccc(Cl)cc3Cl)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14Cl2N4O2/c1-27-14-6-3-11(4-7-14)17-15(9-22)18(26)25-19(24-17)23-10-12-2-5-13(20)8-16(12)21/h2-8H,10H2,1H3,(H2,23,24,25,26)
InChIKeyXCBGBJLTYJXOIN-UHFFFAOYSA-N
XLogP4.24
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434903
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
4-(4-methoxyphenyl)-6-oxo-2-(4-propan-2-ylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682176
2-[2-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572493
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-(4-methoxyphenyl)-6-oxo-2-(2-phenylanilino)-1H-pyrimidine-5-carbonitrile
CID 135682212
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
4-(4-chlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667133

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 137301699) is 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(NCc3ccc(Cl)cc3Cl)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XCBGBJLTYJXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c1-27-14-6-3-11(4-7-14)17-15(9-22)18(26)25-19(24-17)23-10-12-2-5-13(20)8-16(12)21/h2-8H,10H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 401.25 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylamino]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137301699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).