1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid

C20H26N2O6S — CID 69476846

IUPAC1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCCn1c(C(CCSC)OCCO)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C20H26N2O6S/c1-3-22-18(15(9-12-29-2)27-11-10-23)21-16(20(25)26)17(19(22)24)28-13-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3,(H,25,26)
InChIKeyCVQNNRLZXPHRBE-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.34
Rot. Bonds12

About 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid

1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (PubChem CID 69476846) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
PubChem CID69476846
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCCn1c(C(CCSC)OCCO)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C20H26N2O6S/c1-3-22-18(15(9-12-29-2)27-11-10-23)21-16(20(25)26)17(19(22)24)28-13-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3,(H,25,26)
InChIKeyCVQNNRLZXPHRBE-UHFFFAOYSA-N
XLogP2.34
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid with MolForge

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Related Compounds

1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442517
1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442518
2-ethyl-5-oxo-6-phenylmethoxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 69480779
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 91216154
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-phenylmethoxy-N-propylacetamide
CID 42712071
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-phenylmethoxyacetamide
CID 42712126
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid
CID 70347132
1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
CID 66713108
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)-2-phenylmethoxyacetamide
CID 42729114
1-benzyl-6-methyl-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 66941625

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (CID 69476846) is 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is CCn1c(C(CCSC)OCCO)nc(C(=O)O)c(OCc2ccccc2)c1=O.
What is the InChIKey of 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The InChIKey is CVQNNRLZXPHRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-3-22-18(15(9-12-29-2)27-11-10-23)21-16(20(25)26)17(19(22)24)28-13-14-7-5-4-6-8-14/h4-8,15,23H,3,9-13H2,1-2H3,(H,25,26).
What are the key properties of 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 69476846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).