2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile

C12H16N6 — CID 80946486

IUPAC2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
SMILESCCCc1nc(NC)cc(N(CC#N)CC#N)n1
InChIInChI=1S/C12H16N6/c1-3-4-10-16-11(15-2)9-12(17-10)18(7-5-13)8-6-14/h9H,3-4,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRPWWPEWYZSVWCY-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.32
Rot. Bonds6

About 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile (PubChem CID 80946486) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
PubChem CID80946486
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
SMILESCCCc1nc(NC)cc(N(CC#N)CC#N)n1
InChIInChI=1S/C12H16N6/c1-3-4-10-16-11(15-2)9-12(17-10)18(7-5-13)8-6-14/h9H,3-4,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRPWWPEWYZSVWCY-UHFFFAOYSA-N
XLogP1.32
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.32
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

6-N-methyl-4-N,4-N,2-tripropylpyrimidine-4,6-diamine
CID 80946205
2-[cyanomethyl-[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80754593
6-N-methyl-4-N,4-N-bis(2-methylpropyl)-2-propylpyrimidine-4,6-diamine
CID 80954728
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80955285
4-N-cyclopropyl-4-N-ethyl-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80954276
4-N-ethyl-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80946507
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-N,6-N-dimethyl-2-propylpyrimidine-4,6-diamine
CID 105420923
6-hydrazinyl-N,N,2-tripropylpyrimidin-4-amine
CID 80947753
3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]-(2-methylpropyl)amino]propanenitrile
CID 80934878
2-[cyanomethyl-[6-(methylamino)pyrazin-2-yl]amino]acetonitrile
CID 80754040
4-N,4-N,6-N,2-tetrapropylpyrimidine-4,6-diamine
CID 80946312
3-[methyl-[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80945818

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile (CID 80946486) is 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile is CCCc1nc(NC)cc(N(CC#N)CC#N)n1.
What is the InChIKey of 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile?
The InChIKey is RPWWPEWYZSVWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c1-3-4-10-16-11(15-2)9-12(17-10)18(7-5-13)8-6-14/h9H,3-4,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 80946486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).