[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide

C14H11N5O — CID 115266030

IUPAC[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(Nc2coc3ccccc23)ncn1
InChIInChI=1S/C14H11N5O/c1-19(8-15)14-6-13(16-9-17-14)18-11-7-20-12-5-3-2-4-10(11)12/h2-7,9H,1H3,(H,16,17,18)
InChIKeyMNADHHOPZNNBPI-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.88
Rot. Bonds3

About [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide

[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide (PubChem CID 115266030) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
PubChem CID115266030
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(Nc2coc3ccccc23)ncn1
InChIInChI=1S/C14H11N5O/c1-19(8-15)14-6-13(16-9-17-14)18-11-7-20-12-5-3-2-4-10(11)12/h2-7,9H,1H3,(H,16,17,18)
InChIKeyMNADHHOPZNNBPI-UHFFFAOYSA-N
XLogP2.88
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[6-(2,2-dimethylpropylamino)pyrimidin-4-yl]-methylcyanamide
CID 115266078
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266011
[5-(1-benzofuran-3-yl)pyrimidin-2-yl]-methylcyanamide
CID 116977892
methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
CID 115266088
N-triphenylen-2-yl-1-benzofuran-3-amine
CID 171751242
[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide
CID 115264535
6-[2-(1-benzofuran-3-yl)ethylamino]pyrimidine-4-carbonitrile
CID 115143084
4-N-(1-benzofuran-3-ylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 115265694
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864218
3-(1-benzofuran-3-yl)-3-(dimethylamino)propanenitrile
CID 116909994
4-N-benzyl-4-N-methyl-6-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112859471
4-N,4-N-dimethyl-6-N-[2-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 122282065

Frequently Asked Questions

What is the IUPAC name of [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide?
The IUPAC name of [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide (CID 115266030) is [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide.
What is the SMILES notation for [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide?
The canonical SMILES for [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide is CN(C#N)c1cc(Nc2coc3ccccc23)ncn1.
What is the InChIKey of [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide?
The InChIKey is MNADHHOPZNNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c1-19(8-15)14-6-13(16-9-17-14)18-11-7-20-12-5-3-2-4-10(11)12/h2-7,9H,1H3,(H,16,17,18).
What are the key properties of [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide?
[6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide has a molecular weight of 265.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-benzofuran-3-ylamino)pyrimidin-4-yl]-methylcyanamide is sourced from PubChem (CID 115266030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).