3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione

C20H23N2O6P — CID 118445853

IUPAC3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCC[C@@H](OC(C)OP=O)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C20H23N2O6P/c1-13-12-21(16-9-6-10-17(11-16)27-14(2)28-29-26)20(25)22(18(13)23)19(24)15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11H2,1-2H3/t14?,16-,17+/m0/s1
InChIKeyAWHYHGSRPPLDPL-MWSTZMHHSA-N
MW418.39 g/mol
LogP3.08
Rot. Bonds6

About 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione

3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione (PubChem CID 118445853) has the molecular formula C20H23N2O6P and a molecular weight of 418.39 g/mol. Its IUPAC name is 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione
PubChem CID118445853
Molecular FormulaC20H23N2O6P
Molecular Weight418.39 g/mol
Exact Mass418.13
IUPAC Name3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CCC[C@@H](OC(C)OP=O)C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C20H23N2O6P/c1-13-12-21(16-9-6-10-17(11-16)27-14(2)28-29-26)20(25)22(18(13)23)19(24)15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11H2,1-2H3/t14?,16-,17+/m0/s1
InChIKeyAWHYHGSRPPLDPL-MWSTZMHHSA-N
XLogP3.08
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione (CID 118445853) is 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione is Cc1cn([C@H]2CCC[C@@H](OC(C)OP=O)C2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione?
The InChIKey is AWHYHGSRPPLDPL-MWSTZMHHSA-N. The full InChI is InChI=1S/C20H23N2O6P/c1-13-12-21(16-9-6-10-17(11-16)27-14(2)28-29-26)20(25)22(18(13)23)19(24)15-7-4-3-5-8-15/h3-5,7-8,12,14,16-17H,6,9-11H2,1-2H3/t14?,16-,17+/m0/s1.
What are the key properties of 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione?
3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione has a molecular weight of 418.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).