2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile

C9H12N4 — CID 117044726

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile
SMILESCc1cc(C)nc(N(C)CC#N)n1
InChIInChI=1S/C9H12N4/c1-7-6-8(2)12-9(11-7)13(3)5-4-10/h6H,5H2,1-3H3
InChIKeyVTUIGFWPNIZCPG-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.05
Rot. Bonds2

About 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile

2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile (PubChem CID 117044726) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile
PubChem CID117044726
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile
SMILESCc1cc(C)nc(N(C)CC#N)n1
InChIInChI=1S/C9H12N4/c1-7-6-8(2)12-9(11-7)13(3)5-4-10/h6H,5H2,1-3H3
InChIKeyVTUIGFWPNIZCPG-UHFFFAOYSA-N
XLogP1.05
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N,3,5-trimethylanilino)acetonitrile
CID 61036155
N-benzyl-N,4,6-trimethylpyrimidin-2-amine
CID 734467
N,4,6-trimethyl-N-[(1-phenylcyclopropyl)methyl]pyrimidin-2-amine
CID 133499296
N,4-dimethyl-6-[(propan-2-ylamino)methyl]-N-prop-2-ynylpyrimidin-2-amine
CID 114221002
N,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 78848600
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
6-methyl-2-[methyl(piperidin-4-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107552634
6-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbonitrile
CID 107544443
N,4,6-trimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 78845350
2-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]phenyl]acetamide
CID 168520666
2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
CID 115130903
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile (CID 117044726) is 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile is Cc1cc(C)nc(N(C)CC#N)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile?
The InChIKey is VTUIGFWPNIZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7-6-8(2)12-9(11-7)13(3)5-4-10/h6H,5H2,1-3H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile?
2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetonitrile is sourced from PubChem (CID 117044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).