3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

C16H17N3O6 — CID 118064110

IUPAC3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc(N(C)C(=O)OC)cc2)c1=O
InChIInChI=1S/C16H17N3O6/c1-4-18-13(20)12(14(21)22)9-19(15(18)23)11-7-5-10(6-8-11)17(2)16(24)25-3/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyPHKUZPVLWHPISQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.92
Rot. Bonds4

About 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid

3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118064110) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118064110
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc(N(C)C(=O)OC)cc2)c1=O
InChIInChI=1S/C16H17N3O6/c1-4-18-13(20)12(14(21)22)9-19(15(18)23)11-7-5-10(6-8-11)17(2)16(24)25-3/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyPHKUZPVLWHPISQ-UHFFFAOYSA-N
XLogP0.92
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Dioxo-3-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 33676046
5-hydroxy-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione
CID 54687615
3-(4-Fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 33676056
1-[4-[Methoxycarbonyl(methyl)amino]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065114
3-(2-Fluorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 2143098
1,6-dimethyl-4-oxo-9-phenyldiazenyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44269273
1-[4-(Dimethylamino)phenyl]-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 178298670
2,4-Dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 71299801
1-Butyl-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 17966634
1-(2-Methoxyethyl)-2,4-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 17966940
1-(4-Fluorophenyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875235
3-(4-Fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 89580668

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118064110) is 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is CCn1c(=O)c(C(=O)O)cn(-c2ccc(N(C)C(=O)OC)cc2)c1=O.
What is the InChIKey of 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is PHKUZPVLWHPISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-4-18-13(20)12(14(21)22)9-19(15(18)23)11-7-5-10(6-8-11)17(2)16(24)25-3/h5-9H,4H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid?
3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118064110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).