4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile

C13H11ClN4O — CID 114582875

IUPAC4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C13H11ClN4O/c1-8-4-9(5-15)2-3-10(8)6-18-7-17-12(14)11(16)13(18)19/h2-4,7H,6,16H2,1H3
InChIKeyVFZNEPZSICWOSQ-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.71
Rot. Bonds2

About 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile

4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114582875) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114582875
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C13H11ClN4O/c1-8-4-9(5-15)2-3-10(8)6-18-7-17-12(14)11(16)13(18)19/h2-4,7H,6,16H2,1H3
InChIKeyVFZNEPZSICWOSQ-UHFFFAOYSA-N
XLogP1.71
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
5-amino-6-chloro-3-[(2-chloro-4-fluorophenyl)methyl]pyrimidin-4-one
CID 114582636
4-[(5-amino-3-bromo-4-methyl-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480903
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
5-amino-6-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
CID 114582854
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874
5-amino-3-[(4-bromophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582782
5-amino-6-chloro-3-[(5-ethylthiophen-2-yl)methyl]pyrimidin-4-one
CID 114582544
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
CID 114481345
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile (CID 114582875) is 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is VFZNEPZSICWOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-8-4-9(5-15)2-3-10(8)6-18-7-17-12(14)11(16)13(18)19/h2-4,7H,6,16H2,1H3.
What are the key properties of 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 274.71 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114582875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).