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

C13H21N5 — CID 80809902

IUPAC2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1cc(N(C)CC(C)C#N)nc(C)n1
InChIInChI=1S/C13H21N5/c1-5-6-15-12-7-13(17-11(3)16-12)18(4)9-10(2)8-14/h7,10H,5-6,9H2,1-4H3,(H,15,16,17)
InChIKeyQRXOTZXPFATFOW-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.20
Rot. Bonds6

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

2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 80809902) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID80809902
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCCNc1cc(N(C)CC(C)C#N)nc(C)n1
InChIInChI=1S/C13H21N5/c1-5-6-15-12-7-13(17-11(3)16-12)18(4)9-10(2)8-14/h7,10H,5-6,9H2,1-4H3,(H,15,16,17)
InChIKeyQRXOTZXPFATFOW-UHFFFAOYSA-N
XLogP2.20
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl-[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80811197
2-methyl-3-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810451
N,2-dimethyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanamide
CID 106918632
[2-methyl-6-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]cyanamide
CID 115266637
2-methyl-1-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 80848388
3-[[2,5-dimethyl-6-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811510
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80962023
6-N-(3-aminobutyl)-4-N,2-dimethyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 115266442
4-N-(1-cyclopropylethyl)-4-N,2-dimethyl-6-N-propylpyrimidine-4,6-diamine
CID 80793618
3-[[6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811502
1-[methyl-[2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 80957681
4-N-butyl-6-N-[3-(dimethylamino)propyl]-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870573

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile (CID 80809902) is 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is CCCNc1cc(N(C)CC(C)C#N)nc(C)n1.
What is the InChIKey of 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is QRXOTZXPFATFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-5-6-15-12-7-13(17-11(3)16-12)18(4)9-10(2)8-14/h7,10H,5-6,9H2,1-4H3,(H,15,16,17).
What are the key properties of 2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile?
2-methyl-3-[methyl-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 247.35 g/mol, XLogP of 2.20, 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-[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80809902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).