1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

C17H19N5O2 — CID 17449906

IUPAC1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O2/c1-19-15(14(12-18)16(23)20(2)17(19)24)22-10-8-21(9-11-22)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyQSPPVRZIHXSYIK-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.28
Rot. Bonds2

About 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 17449906) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
PubChem CID17449906
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O2/c1-19-15(14(12-18)16(23)20(2)17(19)24)22-10-8-21(9-11-22)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyQSPPVRZIHXSYIK-UHFFFAOYSA-N
XLogP0.28
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 17449906) is 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is Cn1c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is QSPPVRZIHXSYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-19-15(14(12-18)16(23)20(2)17(19)24)22-10-8-21(9-11-22)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 17449906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).