(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

C14H13ClN4 — CID 951413

IUPAC(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN4/c1-10-6-11(2)18-14(17-10)19(9-16)8-12-4-3-5-13(15)7-12/h3-7H,8H2,1-2H3
InChIKeyKSZVCRHOAJZJIT-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.23
Rot. Bonds3

About (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide

(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (PubChem CID 951413) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
PubChem CID951413
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN4/c1-10-6-11(2)18-14(17-10)19(9-16)8-12-4-3-5-13(15)7-12/h3-7H,8H2,1-2H3
InChIKeyKSZVCRHOAJZJIT-UHFFFAOYSA-N
XLogP3.23
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The IUPAC name of (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide (CID 951413) is (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide.
What is the SMILES notation for (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The canonical SMILES for (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is Cc1cc(C)nc(N(C#N)Cc2cccc(Cl)c2)n1.
What is the InChIKey of (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
The InChIKey is KSZVCRHOAJZJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-10-6-11(2)18-14(17-10)19(9-16)8-12-4-3-5-13(15)7-12/h3-7H,8H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide?
(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide has a molecular weight of 272.74 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide is sourced from PubChem (CID 951413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).