3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione

C23H26N4O4S — CID 20933006

IUPAC3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C23H26N4O4S/c1-17-9-7-8-12-20(17)32(30,31)26-15-13-25(14-16-26)21-18(2)27(19-10-5-4-6-11-19)23(29)24(3)22(21)28/h4-12H,13-16H2,1-3H3
InChIKeyPWQBRKJWDKVDKB-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.66
Rot. Bonds4

About 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione

3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione (PubChem CID 20933006) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione
PubChem CID20933006
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C23H26N4O4S/c1-17-9-7-8-12-20(17)32(30,31)26-15-13-25(14-16-26)21-18(2)27(19-10-5-4-6-11-19)23(29)24(3)22(21)28/h4-12H,13-16H2,1-3H3
InChIKeyPWQBRKJWDKVDKB-UHFFFAOYSA-N
XLogP1.66
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.66
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-1-phenyl-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-dione
CID 20933009
3,6-dimethyl-1-phenyl-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine-2,4-dione
CID 20933013
5-(4-benzylsulfonylpiperazin-1-yl)-3,6-dimethyl-1-phenylpyrimidine-2,4-dione
CID 20933008
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
N-cyclopropyl-1-(1,4-dimethyl-2,6-dioxo-3-phenylpyrimidin-5-yl)piperidine-4-carboxamide
CID 50781728
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
1-(2,6-dimethylphenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 5012297
1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113076530
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione (CID 20933006) is 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione is Cc1ccccc1S(=O)(=O)N1CCN(c2c(C)n(-c3ccccc3)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione?
The InChIKey is PWQBRKJWDKVDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17-9-7-8-12-20(17)32(30,31)26-15-13-25(14-16-26)21-18(2)27(19-10-5-4-6-11-19)23(29)24(3)22(21)28/h4-12H,13-16H2,1-3H3.
What are the key properties of 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione?
3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 20933006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).