2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile

C12H13N5S — CID 115266213

IUPAC2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCN(CC#N)c1cc(NCc2cccs2)ncn1
InChIInChI=1S/C12H13N5S/c1-17(5-4-13)12-7-11(15-9-16-12)14-8-10-3-2-6-18-10/h2-3,6-7,9H,5,8H2,1H3,(H,14,15,16)
InChIKeyXQHRQVLSDZJOLI-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.11
Rot. Bonds5

About 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile

2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266213) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115266213
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCN(CC#N)c1cc(NCc2cccs2)ncn1
InChIInChI=1S/C12H13N5S/c1-17(5-4-13)12-7-11(15-9-16-12)14-8-10-3-2-6-18-10/h2-3,6-7,9H,5,8H2,1H3,(H,14,15,16)
InChIKeyXQHRQVLSDZJOLI-UHFFFAOYSA-N
XLogP2.11
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

6-hydrazinyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80943801
2-[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266242
2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266173
4-N-(azetidin-3-yl)-6-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 115264138
2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80753559
6-N-propyl-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 80778240
2-[methyl-[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266204
3-[methyl-(6-thiophen-2-ylpyrimidin-4-yl)amino]propanenitrile
CID 126848884
4-N-cyclopropyl-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80808585
6-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80774342
6-N-ethyl-4-N-methyl-4-N-(1-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 80804570
6-ethoxy-N-methyl-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 133484675

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile (CID 115266213) is 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile is CN(CC#N)c1cc(NCc2cccs2)ncn1.
What is the InChIKey of 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is XQHRQVLSDZJOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-17(5-4-13)12-7-11(15-9-16-12)14-8-10-3-2-6-18-10/h2-3,6-7,9H,5,8H2,1H3,(H,14,15,16).
What are the key properties of 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 259.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).