[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide

C14H14N4 — CID 116977813

IUPAC[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCCc1ccc(-c2cnc(N(C)C#N)nc2)cc1
InChIInChI=1S/C14H14N4/c1-3-11-4-6-12(7-5-11)13-8-16-14(17-9-13)18(2)10-15/h4-9H,3H2,1-2H3
InChIKeyQPHLZDGSMAZVMV-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.62
Rot. Bonds3

About [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide

[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide (PubChem CID 116977813) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide
PubChem CID116977813
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCCc1ccc(-c2cnc(N(C)C#N)nc2)cc1
InChIInChI=1S/C14H14N4/c1-3-11-4-6-12(7-5-11)13-8-16-14(17-9-13)18(2)10-15/h4-9H,3H2,1-2H3
InChIKeyQPHLZDGSMAZVMV-UHFFFAOYSA-N
XLogP2.62
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.62
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 [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide (CID 116977813) is [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide is CCc1ccc(-c2cnc(N(C)C#N)nc2)cc1.
What is the InChIKey of [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is QPHLZDGSMAZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-3-11-4-6-12(7-5-11)13-8-16-14(17-9-13)18(2)10-15/h4-9H,3H2,1-2H3.
What are the key properties of [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide?
[5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 238.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethylphenyl)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 116977813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).