5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione

C23H22N2O4 — CID 142750900

IUPAC5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C3CO3)cc2)c(=O)n(Cc2ccc(C3CO3)cc2)c1=O
InChIInChI=1S/C23H22N2O4/c1-15-10-24(11-16-2-6-18(7-3-16)20-13-28-20)23(27)25(22(15)26)12-17-4-8-19(9-5-17)21-14-29-21/h2-10,20-21H,11-14H2,1H3
InChIKeyXDFWKXCKWQIUOE-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.56
Rot. Bonds6

About 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione

5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 142750900) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID142750900
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(C3CO3)cc2)c(=O)n(Cc2ccc(C3CO3)cc2)c1=O
InChIInChI=1S/C23H22N2O4/c1-15-10-24(11-16-2-6-18(7-3-16)20-13-28-20)23(27)25(22(15)26)12-17-4-8-19(9-5-17)21-14-29-21/h2-10,20-21H,11-14H2,1H3
InChIKeyXDFWKXCKWQIUOE-UHFFFAOYSA-N
XLogP2.56
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
CID 10540108
1-benzyl-5-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enyl]pyrimidine-2,4-dione
CID 10758439
3-benzyl-5-methyl-1-(2-phenoxyethyl)pyrimidine-2,4-dione
CID 5302093
(2R,5S)-2,5-bis(4-ethylphenyl)-1,4-dioxane
CID 22838647
(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
3-[(4-fluorophenyl)methyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71088808
1,3-dibenzyl-5-[(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)methyl]pyrimidine-2,4-dione
CID 10188830
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
(2S)-2-(3,4-dimethylphenyl)oxirane
CID 40580634
2-benzyl-4-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 123599433
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione (CID 142750900) is 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione is Cc1cn(Cc2ccc(C3CO3)cc2)c(=O)n(Cc2ccc(C3CO3)cc2)c1=O.
What is the InChIKey of 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is XDFWKXCKWQIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-10-24(11-16-2-6-18(7-3-16)20-13-28-20)23(27)25(22(15)26)12-17-4-8-19(9-5-17)21-14-29-21/h2-10,20-21H,11-14H2,1H3.
What are the key properties of 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione?
5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 390.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-bis[[4-(oxiran-2-yl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142750900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).