2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile

C9H6N6 — CID 107543413

IUPAC2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile
SMILESN#CCN(CC#N)c1nccc(C#N)n1
InChIInChI=1S/C9H6N6/c10-2-5-15(6-3-11)9-13-4-1-8(7-12)14-9/h1,4H,5-6H2
InChIKeyKCNWNYBEOSUAGQ-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.20
Rot. Bonds3

About 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile

2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile (PubChem CID 107543413) has the molecular formula C9H6N6 and a molecular weight of 198.19 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile
PubChem CID107543413
Molecular FormulaC9H6N6
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile
SMILESN#CCN(CC#N)c1nccc(C#N)n1
InChIInChI=1S/C9H6N6/c10-2-5-15(6-3-11)9-13-4-1-8(7-12)14-9/h1,4H,5-6H2
InChIKeyKCNWNYBEOSUAGQ-UHFFFAOYSA-N
XLogP0.20
TPSA100.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-methoxyethyl)amino]pyrimidine-4-carbonitrile
CID 107543844
2-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-4-carbonitrile
CID 107544133
2-[(4-cyanopyrimidin-2-yl)-ethylamino]acetic acid
CID 107542879
2-[(4-cyanopyrimidin-2-yl)-ethylamino]acetamide
CID 107545435
2-[ethyl(pyridin-2-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107544863
2-[2-aminoethyl(benzyl)amino]pyrimidine-4-carbonitrile
CID 107552766
2-[2-hydroxyethyl(methyl)amino]pyrimidine-4-carbonitrile
CID 107543783
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]pyrimidine-4-carbonitrile
CID 107544861
2-[methyl(prop-2-enyl)amino]pyrimidine-4-carbonitrile
CID 107544982
2-[(4-cyanopyrimidin-2-yl)-ethylamino]-N-propan-2-ylacetamide
CID 107544048
methyl 2-[(4-cyanopyrimidin-2-yl)-propylamino]acetate
CID 107544126
2-[cyclobutylmethyl(methyl)amino]pyrimidine-4-carbonitrile
CID 107544379

Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile (CID 107543413) is 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile is N#CCN(CC#N)c1nccc(C#N)n1.
What is the InChIKey of 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile?
The InChIKey is KCNWNYBEOSUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6/c10-2-5-15(6-3-11)9-13-4-1-8(7-12)14-9/h1,4H,5-6H2.
What are the key properties of 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile?
2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile has a molecular weight of 198.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107543413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).