[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide

C15H16N4O — CID 116975563

IUPAC[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C)c(-c2cnc(NC#N)nc2)c(C)c1C
InChIInChI=1S/C15H16N4O/c1-9-5-13(20-4)10(2)11(3)14(9)12-6-17-15(18-7-12)19-8-16/h5-7H,1-4H3,(H,17,18,19)
InChIKeyIRBORZZSDCILFR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.97
Rot. Bonds3

About [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide

[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide (PubChem CID 116975563) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
PubChem CID116975563
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C)c(-c2cnc(NC#N)nc2)c(C)c1C
InChIInChI=1S/C15H16N4O/c1-9-5-13(20-4)10(2)11(3)14(9)12-6-17-15(18-7-12)19-8-16/h5-7H,1-4H3,(H,17,18,19)
InChIKeyIRBORZZSDCILFR-UHFFFAOYSA-N
XLogP2.97
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3,4-dimethylphenyl)pyrimidin-2-yl]cyanamide
CID 116975461
[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
CID 116975457
3-methoxy-2,5-dimethyl-6-pyrimidin-2-ylbenzonitrile
CID 102334301
6-amino-2-(4-methoxy-2,3,6-trimethylphenyl)pyrimidine-4-carbonitrile
CID 116862722
5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-1,2-oxazole
CID 116869004
5-(4-methoxy-2,3,6-trimethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828197
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
2-(4-methoxy-2,3,6-trimethylphenyl)-4,5-dimethyl-1,3-thiazole
CID 116887692
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
N-methyl-5-(2,4,6-trimethylphenyl)pyrimidin-2-amine
CID 116976971
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide?
The IUPAC name of [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide (CID 116975563) is [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide is COc1cc(C)c(-c2cnc(NC#N)nc2)c(C)c1C.
What is the InChIKey of [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide?
The InChIKey is IRBORZZSDCILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-9-5-13(20-4)10(2)11(3)14(9)12-6-17-15(18-7-12)19-8-16/h5-7H,1-4H3,(H,17,18,19).
What are the key properties of [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide?
[5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide has a molecular weight of 268.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxy-2,3,6-trimethylphenyl)pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 116975563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).