2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

C18H19ClN4O — CID 135995017

IUPAC2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(NC2CCCCC2)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C18H19ClN4O/c19-13-6-4-5-12(9-13)10-16-22-17(15(11-20)18(24)23-16)21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10H2,(H2,21,22,23,24)
InChIKeyYLSUGNSXGVNQBG-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135995017) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135995017
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(NC2CCCCC2)nc(Cc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C18H19ClN4O/c19-13-6-4-5-12(9-13)10-16-22-17(15(11-20)18(24)23-16)21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10H2,(H2,21,22,23,24)
InChIKeyYLSUGNSXGVNQBG-UHFFFAOYSA-N
XLogP3.63
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135995017) is 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(NC2CCCCC2)nc(Cc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YLSUGNSXGVNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-13-6-4-5-12(9-13)10-16-22-17(15(11-20)18(24)23-16)21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10H2,(H2,21,22,23,24).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 342.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-(cyclohexylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135995017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).