3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione

C25H30N4O4S — CID 20933013

IUPAC3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H30N4O4S/c1-18(2)20-10-12-22(13-11-20)34(32,33)28-16-14-27(15-17-28)23-19(3)29(21-8-6-5-7-9-21)25(31)26(4)24(23)30/h5-13,18H,14-17H2,1-4H3
InChIKeyHUBRVRHAGYAKCL-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.48
Rot. Bonds5

About 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione

3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 20933013) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione
PubChem CID20933013
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H30N4O4S/c1-18(2)20-10-12-22(13-11-20)34(32,33)28-16-14-27(15-17-28)23-19(3)29(21-8-6-5-7-9-21)25(31)26(4)24(23)30/h5-13,18H,14-17H2,1-4H3
InChIKeyHUBRVRHAGYAKCL-UHFFFAOYSA-N
XLogP2.48
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3,6-dimethyl-1-phenylpyrimidine-2,4-dione
CID 20933012
3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione
CID 20933006
3,6-dimethyl-1-phenyl-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-dione
CID 20933009
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-(4-chlorophenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507181
(5-methyl-1-phenylpyrazol-4-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17489584
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione (CID 20933013) is 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1.
What is the InChIKey of 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is HUBRVRHAGYAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18(2)20-10-12-22(13-11-20)34(32,33)28-16-14-27(15-17-28)23-19(3)29(21-8-6-5-7-9-21)25(31)26(4)24(23)30/h5-13,18H,14-17H2,1-4H3.
What are the key properties of 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione?
3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 482.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 20933013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).