5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile

C27H29N5O3 — CID 19011914

IUPAC5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile
SMILESCn1c(N2CCN(CCCc3ccc(C(=O)c4ccccc4)cc3C#N)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H29N5O3/c1-29-24(18-25(33)30(2)27(29)35)32-15-13-31(14-16-32)12-6-9-20-10-11-22(17-23(20)19-28)26(34)21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18H,6,9,12-16H2,1-2H3
InChIKeyQTYWCUCTVSWRPX-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.94
Rot. Bonds7

About 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile

5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile (PubChem CID 19011914) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile
PubChem CID19011914
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile
SMILESCn1c(N2CCN(CCCc3ccc(C(=O)c4ccccc4)cc3C#N)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H29N5O3/c1-29-24(18-25(33)30(2)27(29)35)32-15-13-31(14-16-32)12-6-9-20-10-11-22(17-23(20)19-28)26(34)21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18H,6,9,12-16H2,1-2H3
InChIKeyQTYWCUCTVSWRPX-UHFFFAOYSA-N
XLogP1.94
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile?
The IUPAC name of 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile (CID 19011914) is 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile?
The canonical SMILES for 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile is Cn1c(N2CCN(CCCc3ccc(C(=O)c4ccccc4)cc3C#N)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile?
The InChIKey is QTYWCUCTVSWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-29-24(18-25(33)30(2)27(29)35)32-15-13-31(14-16-32)12-6-9-20-10-11-22(17-23(20)19-28)26(34)21-7-4-3-5-8-21/h3-5,7-8,10-11,17-18H,6,9,12-16H2,1-2H3.
What are the key properties of 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile?
5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile has a molecular weight of 471.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 19011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).