3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile

C13H17ClN4 — CID 80954108

IUPAC3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C13H17ClN4/c1-9(2)18(7-3-6-15)12-8-11(14)16-13(17-12)10-4-5-10/h8-10H,3-5,7H2,1-2H3
InChIKeyLBGZSUJIRFIOMX-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.14
Rot. Bonds5

About 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile

3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile (PubChem CID 80954108) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
PubChem CID80954108
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc(Cl)nc(C2CC2)n1
InChIInChI=1S/C13H17ClN4/c1-9(2)18(7-3-6-15)12-8-11(14)16-13(17-12)10-4-5-10/h8-10H,3-5,7H2,1-2H3
InChIKeyLBGZSUJIRFIOMX-UHFFFAOYSA-N
XLogP3.14
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80735514
N-butan-2-yl-6-chloro-2-cyclopropyl-N-ethylpyrimidin-4-amine
CID 80953404
N-butan-2-yl-N-butyl-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 80953088
1-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]propan-2-ol
CID 80951707
6-chloro-2-cyclopropyl-N-methyl-N-pentan-2-ylpyrimidin-4-amine
CID 80953921
3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile
CID 83151920
6-chloro-2-cyclopropyl-N-(3,3-dimethylbutan-2-yl)-N-methylpyrimidin-4-amine
CID 80953241
6-chloro-2-cyclopropyl-N-(cyclopropylmethyl)-N-methylpyrimidin-4-amine
CID 80953708
N-butyl-6-chloro-2-cyclopropyl-N-ethylpyrimidin-4-amine
CID 80948383
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
CID 80956049
3-[(2-cyclopropyl-6-hydrazinylpyrimidin-4-yl)-ethylamino]propanenitrile
CID 80964347
3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanenitrile
CID 133370479

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile (CID 80954108) is 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1cc(Cl)nc(C2CC2)n1.
What is the InChIKey of 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is LBGZSUJIRFIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(2)18(7-3-6-15)12-8-11(14)16-13(17-12)10-4-5-10/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 264.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 80954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).