2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile

C12H13N5S — CID 115266783

IUPAC2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(Nc2sccc2C)n1
InChIInChI=1S/C12H13N5S/c1-8-3-6-18-12(8)17-11-7-10(14-5-4-13)15-9(2)16-11/h3,6-7H,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyYYMBXLCBNTUQIF-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.83
Rot. Bonds4

About 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile

2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115266783) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115266783
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESCc1nc(NCC#N)cc(Nc2sccc2C)n1
InChIInChI=1S/C12H13N5S/c1-8-3-6-18-12(8)17-11-7-10(14-5-4-13)15-9(2)16-11/h3,6-7H,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyYYMBXLCBNTUQIF-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methyl-6-(pyridin-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266775
2-[[6-(cyclohexylmethylamino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266821
2-[[2-methyl-6-[2-(1H-pyrrol-3-yl)ethylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115266838
2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266792
2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266791
6-chloro-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 62482738
4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107794960
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
6-N-(2-methoxyethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112869526
1-[[(3-methylthiophen-2-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242043
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80851890

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile (CID 115266783) is 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile is Cc1nc(NCC#N)cc(Nc2sccc2C)n1.
What is the InChIKey of 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is YYMBXLCBNTUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-3-6-18-12(8)17-11-7-10(14-5-4-13)15-9(2)16-11/h3,6-7H,5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 259.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-[(3-methylthiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115266783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).