2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile

C13H13N5S — CID 14022913

IUPAC2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(NCc2cccnc2)c1C#N
InChIInChI=1S/C13H13N5S/c1-9-17-12(11(6-14)13(18-9)19-2)16-8-10-4-3-5-15-7-10/h3-5,7H,8H2,1-2H3,(H,16,17,18)
InChIKeyACTVIRMTINZEBI-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.39
Rot. Bonds4

About 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile

2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile (PubChem CID 14022913) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile
PubChem CID14022913
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(NCc2cccnc2)c1C#N
InChIInChI=1S/C13H13N5S/c1-9-17-12(11(6-14)13(18-9)19-2)16-8-10-4-3-5-15-7-10/h3-5,7H,8H2,1-2H3,(H,16,17,18)
InChIKeyACTVIRMTINZEBI-UHFFFAOYSA-N
XLogP2.39
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tasuldine
CID 65666
2-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 56969052
4-n-Butylamino-2-methylthiopyrido(2,3-d)pyrimidine
CID 175082
5,6-dimethyl-N-(3-pyridinylmethyl)-4-thieno[2,3-d]pyrimidinamine
CID 804886
5-(Isopropylsulfonyl)-2-(3-pyridyl)pyrimidin-4-amine
CID 2778658
5-(Methylsulfonyl)-2-(3-pyridinyl)-4-pyrimidinamine
CID 1488239
4-Amino-6-methylsulfanyl-2-pyridin-2-ylpyrimidine-5-carbonitrile
CID 2726869
2-pyridin-3-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233723
N-cyclobutyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-4-amine
CID 44369704
2-methylsulfanyl-N-pentylpyrido[2,3-d]pyrimidin-4-amine
CID 44369711
2-methylsulfanyl-N-propylpyrido[2,3-d]pyrimidin-4-amine
CID 44369719
2-methylsulfanyl-N-prop-2-enylpyrido[2,3-d]pyrimidin-4-amine
CID 44369735

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile (CID 14022913) is 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile is CSc1nc(C)nc(NCc2cccnc2)c1C#N.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile?
The InChIKey is ACTVIRMTINZEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-9-17-12(11(6-14)13(18-9)19-2)16-8-10-4-3-5-15-7-10/h3-5,7H,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile?
2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-(pyridin-3-ylmethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 14022913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).