2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile

C18H21N5O2 — CID 47058721

IUPAC2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCN2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N5O2/c19-13-15-14-23(18(25)20-17(15)24)8-4-7-21-9-11-22(12-10-21)16-5-2-1-3-6-16/h1-3,5-6,14H,4,7-12H2,(H,20,24,25)
InChIKeyCPGAUYYBCRANQG-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.62
Rot. Bonds5

About 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile

2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile (PubChem CID 47058721) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
PubChem CID47058721
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(CCCN2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N5O2/c19-13-15-14-23(18(25)20-17(15)24)8-4-7-21-9-11-22(12-10-21)16-5-2-1-3-6-16/h1-3,5-6,14H,4,7-12H2,(H,20,24,25)
InChIKeyCPGAUYYBCRANQG-UHFFFAOYSA-N
XLogP0.62
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile (CID 47058721) is 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile is N#Cc1cn(CCCN2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
The InChIKey is CPGAUYYBCRANQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-13-15-14-23(18(25)20-17(15)24)8-4-7-21-9-11-22(12-10-21)16-5-2-1-3-6-16/h1-3,5-6,14H,4,7-12H2,(H,20,24,25).
What are the key properties of 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile?
2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 47058721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).