3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile

C13H17ClN4 — CID 63728481

IUPAC3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
SMILESCC(C)c1c(Cl)ncnc1N(CCC#N)C1CC1
InChIInChI=1S/C13H17ClN4/c1-9(2)11-12(14)16-8-17-13(11)18(7-3-6-15)10-4-5-10/h8-10H,3-5,7H2,1-2H3
InChIKeyXRXBXPRDNORNSO-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.14
Rot. Bonds5

About 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile

3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile (PubChem CID 63728481) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
PubChem CID63728481
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
SMILESCC(C)c1c(Cl)ncnc1N(CCC#N)C1CC1
InChIInChI=1S/C13H17ClN4/c1-9(2)11-12(14)16-8-17-13(11)18(7-3-6-15)10-4-5-10/h8-10H,3-5,7H2,1-2H3
InChIKeyXRXBXPRDNORNSO-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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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile (CID 63728481) is 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile is CC(C)c1c(Cl)ncnc1N(CCC#N)C1CC1.
What is the InChIKey of 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
The InChIKey is XRXBXPRDNORNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(2)11-12(14)16-8-17-13(11)18(7-3-6-15)10-4-5-10/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile?
3-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]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-5-propan-2-ylpyrimidin-4-yl)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 63728481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).