3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile

C18H19ClN6O — CID 133354950

IUPAC3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19ClN6O/c19-15-4-1-3-14(13-20)17(15)21-8-5-16(26)24-9-11-25(12-10-24)18-22-6-2-7-23-18/h1-4,6-7,21H,5,8-12H2
InChIKeyZFCAJORPIZGRKV-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.15
Rot. Bonds5

About 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile

3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile (PubChem CID 133354950) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
PubChem CID133354950
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19ClN6O/c19-15-4-1-3-14(13-20)17(15)21-8-5-16(26)24-9-11-25(12-10-24)18-22-6-2-7-23-18/h1-4,6-7,21H,5,8-12H2
InChIKeyZFCAJORPIZGRKV-UHFFFAOYSA-N
XLogP2.15
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
CID 133354904
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
3-(2,6-dichloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027122
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
3-(2,6-dichloroanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017345
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The IUPAC name of 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile (CID 133354950) is 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile is N#Cc1cccc(Cl)c1NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The InChIKey is ZFCAJORPIZGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c19-15-4-1-3-14(13-20)17(15)21-8-5-16(26)24-9-11-25(12-10-24)18-22-6-2-7-23-18/h1-4,6-7,21H,5,8-12H2.
What are the key properties of 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile has a molecular weight of 370.84 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 133354950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).