methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

C18H21N3O4S — CID 39968870

IUPACmethyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccccc2C(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C18H21N3O4S/c1-10(2)12-7-5-6-8-13(12)20-14(22)9-26-16-15(17(23)25-4)11(3)19-18(24)21-16/h5-8,10H,9H2,1-4H3,(H,20,22)(H,19,21,24)
InChIKeyIJOUIHTXBDWTBB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.72
Rot. Bonds6

About methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 39968870) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID39968870
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)Nc2ccccc2C(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C18H21N3O4S/c1-10(2)12-7-5-6-8-13(12)20-14(22)9-26-16-15(17(23)25-4)11(3)19-18(24)21-16/h5-8,10H,9H2,1-4H3,(H,20,22)(H,19,21,24)
InChIKeyIJOUIHTXBDWTBB-UHFFFAOYSA-N
XLogP2.72
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839354
methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839025
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 7185989
methyl 6-methyl-2-oxo-4-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 45352645
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839300
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1286703
methyl 4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 39969081
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 39757430
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40738432
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (CID 39968870) is methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)Nc2ccccc2C(C)C)nc(=O)[nH]c1C.
What is the InChIKey of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is IJOUIHTXBDWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10(2)12-7-5-6-8-13(12)20-14(22)9-26-16-15(17(23)25-4)11(3)19-18(24)21-16/h5-8,10H,9H2,1-4H3,(H,20,22)(H,19,21,24).
What are the key properties of methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).