(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide

C18H16N4 — CID 894264

IUPAC(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1
InChIInChI=1S/C18H16N4/c1-13-10-14(2)21-18(20-13)22(12-19)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11H2,1-2H3
InChIKeyMBBXVRCTQGCTLI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.73
Rot. Bonds3

About (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide

(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide (PubChem CID 894264) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide
PubChem CID894264
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide
SMILESCc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1
InChIInChI=1S/C18H16N4/c1-13-10-14(2)21-18(20-13)22(12-19)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11H2,1-2H3
InChIKeyMBBXVRCTQGCTLI-UHFFFAOYSA-N
XLogP3.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.73
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 (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide (CID 894264) is (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide is Cc1cc(C)nc(N(C#N)Cc2cccc3ccccc23)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide?
The InChIKey is MBBXVRCTQGCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13-10-14(2)21-18(20-13)22(12-19)11-16-8-5-7-15-6-3-4-9-17(15)16/h3-10H,11H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide?
(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide has a molecular weight of 288.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide is sourced from PubChem (CID 894264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).