N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C16H21N3O5S — CID 121025987

IUPACN-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCCOC(CNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)OCC
InChIInChI=1S/C16H21N3O5S/c1-3-23-13(24-4-2)9-17-14(20)12-8-18-16(22)19(15(12)21)10-11-6-5-7-25-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyKQBCRHRGOXPMEI-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.78
Rot. Bonds9

About N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121025987) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121025987
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCCOC(CNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)OCC
InChIInChI=1S/C16H21N3O5S/c1-3-23-13(24-4-2)9-17-14(20)12-8-18-16(22)19(15(12)21)10-11-6-5-7-25-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,22)
InChIKeyKQBCRHRGOXPMEI-UHFFFAOYSA-N
XLogP0.78
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277
methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
CID 121026269
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026312
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121025987) is N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is CCOC(CNC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is KQBCRHRGOXPMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-23-13(24-4-2)9-17-14(20)12-8-18-16(22)19(15(12)21)10-11-6-5-7-25-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,22).
What are the key properties of N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121025987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).