4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C19H21N5O3 — CID 55485224

IUPAC4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1
InChIInChI=1S/C19H21N5O3/c1-13(25)14-4-6-15(7-5-14)23-8-10-24(11-9-23)17-16(12-20)18(26)22(3)19(27)21(17)2/h4-7H,8-11H2,1-3H3
InChIKeyYMNHPYKRRSKMDZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.48
Rot. Bonds3

About 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 55485224) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID55485224
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1
InChIInChI=1S/C19H21N5O3/c1-13(25)14-4-6-15(7-5-14)23-8-10-24(11-9-23)17-16(12-20)18(26)22(3)19(27)21(17)2/h4-7H,8-11H2,1-3H3
InChIKeyYMNHPYKRRSKMDZ-UHFFFAOYSA-N
XLogP0.48
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 55485224) is 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CC(=O)c1ccc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is YMNHPYKRRSKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13(25)14-4-6-15(7-5-14)23-8-10-24(11-9-23)17-16(12-20)18(26)22(3)19(27)21(17)2/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 55485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).