3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile

C10H13ClN4 — CID 79073009

IUPAC3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCc1cnc(Cl)nc1N(C)C(C)CC#N
InChIInChI=1S/C10H13ClN4/c1-7-6-13-10(11)14-9(7)15(3)8(2)4-5-12/h6,8H,4H2,1-3H3
InChIKeyQJXOPAATUHHESI-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.18
Rot. Bonds3

About 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile

3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile (PubChem CID 79073009) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
PubChem CID79073009
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCc1cnc(Cl)nc1N(C)C(C)CC#N
InChIInChI=1S/C10H13ClN4/c1-7-6-13-10(11)14-9(7)15(3)8(2)4-5-12/h6,8H,4H2,1-3H3
InChIKeyQJXOPAATUHHESI-UHFFFAOYSA-N
XLogP2.18
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N,5-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)pyrimidin-4-amine
CID 79488363
1-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]propan-2-ol
CID 79072496
3-chloro-2-[1-cyanopropan-2-yl(methyl)amino]pyridine-4-carbonitrile
CID 107056611
3-[(3-aminopyrazin-2-yl)-methylamino]butanenitrile
CID 102986461
N-butan-2-yl-2-chloro-5-fluoro-N-methylpyrimidin-4-amine
CID 79081539
2-chloro-N,5-dimethyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 79072473
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
CID 80971580
2-chloro-4-[[(2S)-1-hydroxypropan-2-yl]-methylamino]pyrimidin-5-ol
CID 126590832
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
3-[(5-fluoropyrimidin-2-yl)-methylamino]butanenitrile
CID 115750231
2-chloro-N-(2,2-dimethylpropyl)-N,5-dimethylpyrimidin-4-amine
CID 79073368

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile (CID 79073009) is 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile is Cc1cnc(Cl)nc1N(C)C(C)CC#N.
What is the InChIKey of 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The InChIKey is QJXOPAATUHHESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4/c1-7-6-13-10(11)14-9(7)15(3)8(2)4-5-12/h6,8H,4H2,1-3H3.
What are the key properties of 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile is sourced from PubChem (CID 79073009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).