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

C12H12N6 — CID 115264833

IUPAC2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESCN(c1ccncc1)c1cc(NCC#N)ncn1
InChIInChI=1S/C12H12N6/c1-18(10-2-5-14-6-3-10)12-8-11(15-7-4-13)16-9-17-12/h2-3,5-6,8-9H,7H2,1H3,(H,15,16,17)
InChIKeyKEBQAIBMRJWDFF-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.57
Rot. Bonds4

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

2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264833) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264833
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
SMILESCN(c1ccncc1)c1cc(NCC#N)ncn1
InChIInChI=1S/C12H12N6/c1-18(10-2-5-14-6-3-10)12-8-11(15-7-4-13)16-9-17-12/h2-3,5-6,8-9H,7H2,1H3,(H,15,16,17)
InChIKeyKEBQAIBMRJWDFF-UHFFFAOYSA-N
XLogP1.57
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.57
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

4-N,6-N-dimethyl-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 115265479
2-[methyl-[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115266204
4-N-methyl-4-N-phenyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112860925
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
2-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264796
2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264844
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
2-[[6-[cyclopentylmethyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264894
6-N-tert-butyl-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112863765
2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266791
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590
2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264794

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile (CID 115264833) is 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile is CN(c1ccncc1)c1cc(NCC#N)ncn1.
What is the InChIKey of 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is KEBQAIBMRJWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-18(10-2-5-14-6-3-10)12-8-11(15-7-4-13)16-9-17-12/h2-3,5-6,8-9H,7H2,1H3,(H,15,16,17).
What are the key properties of 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile?
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).