2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

C12H14ClN5O — CID 133190137

IUPAC2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCN1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C12H14ClN5O/c1-17-2-4-18(5-3-17)12(19)9(7-14)10-6-11(13)16-8-15-10/h6,8-9H,2-5H2,1H3
InChIKeyYQHACMOHEKVJTO-UHFFFAOYSA-N
MW279.73 g/mol
LogP0.51
Rot. Bonds2

About 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 133190137) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID133190137
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
SMILESCN1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C12H14ClN5O/c1-17-2-4-18(5-3-17)12(19)9(7-14)10-6-11(13)16-8-15-10/h6,8-9H,2-5H2,1H3
InChIKeyYQHACMOHEKVJTO-UHFFFAOYSA-N
XLogP0.51
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile (CID 133190137) is 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is CN1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is YQHACMOHEKVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-17-2-4-18(5-3-17)12(19)9(7-14)10-6-11(13)16-8-15-10/h6,8-9H,2-5H2,1H3.
What are the key properties of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile?
2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 279.73 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 133190137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).