[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide

C14H14N4O — CID 116977825

IUPAC[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCOc1ccc(C)cc1-c1cnc(N(C)C#N)nc1
InChIInChI=1S/C14H14N4O/c1-10-4-5-13(19-3)12(6-10)11-7-16-14(17-8-11)18(2)9-15/h4-8H,1-3H3
InChIKeyRRTXRXBEDFQEOU-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.38
Rot. Bonds3

About [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide

[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide (PubChem CID 116977825) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide
PubChem CID116977825
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide
SMILESCOc1ccc(C)cc1-c1cnc(N(C)C#N)nc1
InChIInChI=1S/C14H14N4O/c1-10-4-5-13(19-3)12(6-10)11-7-16-14(17-8-11)18(2)9-15/h4-8H,1-3H3
InChIKeyRRTXRXBEDFQEOU-UHFFFAOYSA-N
XLogP2.38
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
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

4-(2-methoxy-5-methylphenyl)-N,N-dimethylaniline
CID 20811410
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
methyl-[5-(2,3,5,6-tetramethylphenyl)pyrimidin-2-yl]cyanamide
CID 116977843
6-(2-methoxy-5-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 82381264
6-(2-methoxy-5-methylphenyl)-2-methylpyridine-3-carbonitrile
CID 82453336
2-(4-bromophenyl)-1-methoxy-4-methylbenzene
CID 83665556
[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
CID 116977892
1-methoxy-2-[2-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-4-methylbenzene
CID 13360661
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
1-[5-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethanamine
CID 82541817
[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl]-methylcyanamide
CID 116973776
2-bromo-5-(2-methoxy-5-methylphenyl)-1H-imidazole
CID 116884225

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide (CID 116977825) is [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide is COc1ccc(C)cc1-c1cnc(N(C)C#N)nc1.
What is the InChIKey of [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide?
The InChIKey is RRTXRXBEDFQEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-10-4-5-13(19-3)12(6-10)11-7-16-14(17-8-11)18(2)9-15/h4-8H,1-3H3.
What are the key properties of [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide?
[5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide has a molecular weight of 254.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 116977825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).