2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile

C12H19N5 — CID 80810451

IUPAC2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1cc(N(C)CC(C)C#N)ncn1
InChIInChI=1S/C12H19N5/c1-4-5-14-11-6-12(16-9-15-11)17(3)8-10(2)7-13/h6,9-10H,4-5,8H2,1-3H3,(H,14,15,16)
InChIKeyJHFXCERAMWLRQJ-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.89
Rot. Bonds6

About 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile

2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 80810451) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID80810451
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1cc(N(C)CC(C)C#N)ncn1
InChIInChI=1S/C12H19N5/c1-4-5-14-11-6-12(16-9-15-11)17(3)8-10(2)7-13/h6,9-10H,4-5,8H2,1-3H3,(H,14,15,16)
InChIKeyJHFXCERAMWLRQJ-UHFFFAOYSA-N
XLogP1.89
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811502
2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80809902
4-N-butan-2-yl-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80775376
4-N-(cyclopropylmethyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80796879
4-N-(2-methylpropyl)-4-N-pentan-3-yl-6-N-propylpyrimidine-4,6-diamine
CID 80850356
4-N-methyl-6-N-propyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80787031
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 105420977
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
4-N-methyl-4-N-(4-methylcyclohexyl)-6-N-propylpyrimidine-4,6-diamine
CID 80799819
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)-methylamino]-2-methylpropanenitrile
CID 80964711
4-N-ethyl-4-N-(1-methoxypropan-2-yl)-6-N-propylpyrimidine-4,6-diamine
CID 80815004
3-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]-methylamino]-2-methylpropanenitrile
CID 102757278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (CID 80810451) is 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is CCCNc1cc(N(C)CC(C)C#N)ncn1.
What is the InChIKey of 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is JHFXCERAMWLRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-4-5-14-11-6-12(16-9-15-11)17(3)8-10(2)7-13/h6,9-10H,4-5,8H2,1-3H3,(H,14,15,16).
What are the key properties of 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 233.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80810451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).