N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C18H20N6O — CID 33473460

IUPACN-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N6O/c19-14-15-2-4-16(5-3-15)22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-13H2,(H,22,25)
InChIKeyWRSRXLYDEMMFBG-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.50
Rot. Bonds5

About N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 33473460) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID33473460
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N6O/c19-14-15-2-4-16(5-3-15)22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-13H2,(H,22,25)
InChIKeyWRSRXLYDEMMFBG-UHFFFAOYSA-N
XLogP1.50
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30400948
3-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 28801310
3-(4-acetylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 28793141
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62058920
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
N-(4-cyanophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109124224
N-(4-cyanophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43246129
N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988355
1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 33473460) is N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is N#Cc1ccc(NC(=O)CCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is WRSRXLYDEMMFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c19-14-15-2-4-16(5-3-15)22-17(25)6-9-23-10-12-24(13-11-23)18-20-7-1-8-21-18/h1-5,7-8H,6,9-13H2,(H,22,25).
What are the key properties of N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 336.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 33473460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).