3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile

C12H15ClN4 — CID 80973034

IUPAC3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCc1c(Cl)nc(C2CC2)nc1N(C)CCC#N
InChIInChI=1S/C12H15ClN4/c1-8-10(13)15-11(9-4-5-9)16-12(8)17(2)7-3-6-14/h9H,3-5,7H2,1-2H3
InChIKeyYESLCTJHOPZYGO-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.67
Rot. Bonds4

About 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile

3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile (PubChem CID 80973034) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
PubChem CID80973034
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCc1c(Cl)nc(C2CC2)nc1N(C)CCC#N
InChIInChI=1S/C12H15ClN4/c1-8-10(13)15-11(9-4-5-9)16-12(8)17(2)7-3-6-14/h9H,3-5,7H2,1-2H3
InChIKeyYESLCTJHOPZYGO-UHFFFAOYSA-N
XLogP2.67
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80972894
1-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propan-2-ol
CID 80972496
3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 106917456
N,N-dibutyl-6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
CID 80973601
2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]-N-propan-2-ylacetamide
CID 80971413
6-chloro-2-cyclopropyl-N,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 80971759
3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 106917517
2-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-propan-2-ylamino]ethanol
CID 80972466
3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanenitrile
CID 133370479
6-chloro-N,2-dicyclopropyl-N-(2-methoxyethyl)-5-methylpyrimidin-4-amine
CID 80970762
3-[cyclopropyl-(2-cyclopropyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]propanenitrile
CID 80994835
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
CID 80956049

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile (CID 80973034) is 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile is Cc1c(Cl)nc(C2CC2)nc1N(C)CCC#N.
What is the InChIKey of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
The InChIKey is YESLCTJHOPZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-10(13)15-11(9-4-5-9)16-12(8)17(2)7-3-6-14/h9H,3-5,7H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile?
3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile has a molecular weight of 250.73 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80973034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).