sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C21H19N2NaO4 — CID 170945515

IUPACsodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOc1c(C(=O)[O-])nc(CC(c2ccccc2)c2ccccc2)n(C)c1=O.[Na+]
InChIInChI=1S/C21H20N2O4.Na/c1-23-17(22-18(21(25)26)19(27-2)20(23)24)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-12,16H,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyXRMHLIIACXOSDQ-UHFFFAOYSA-M
MW386.38 g/mol
LogP-1.47
Rot. Bonds6

About sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170945515) has the molecular formula C21H19N2NaO4 and a molecular weight of 386.38 g/mol. Its IUPAC name is sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namesodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170945515
Molecular FormulaC21H19N2NaO4
Molecular Weight386.38 g/mol
Exact Mass386.12
IUPAC Namesodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCOc1c(C(=O)[O-])nc(CC(c2ccccc2)c2ccccc2)n(C)c1=O.[Na+]
InChIInChI=1S/C21H20N2O4.Na/c1-23-17(22-18(21(25)26)19(27-2)20(23)24)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-12,16H,13H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyXRMHLIIACXOSDQ-UHFFFAOYSA-M
XLogP-1.47
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate with MolForge

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Related Compounds

5-methoxy-1-methyl-2-[(4-methylphenyl)methyl]-6-oxopyrimidine-4-carboxylic acid
CID 141295057
ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590458
methyl 2-[[(4-bromophenyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170646495
ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
CID 175532892
2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 168986684
2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 170646637
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
ethyl 2-[[(3-chloro-2-pyridinyl)-phenylmethyl]amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590492
ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590454
2-[benzhydryl(methyl)amino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carbaldehyde
CID 170646683
4-oxo-3-[(1R)-2-oxo-1,2-diphenylethyl]phthalazine-1-carboxylate
CID 8006172

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170945515) is sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is COc1c(C(=O)[O-])nc(CC(c2ccccc2)c2ccccc2)n(C)c1=O.[Na+].
What is the InChIKey of sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is XRMHLIIACXOSDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2O4.Na/c1-23-17(22-18(21(25)26)19(27-2)20(23)24)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;/h3-12,16H,13H2,1-2H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 386.38 g/mol, XLogP of -1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170945515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).