methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C17H18N4O5S — CID 109309271

IUPACmethyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H18N4O5S/c1-26-16(23)11-3-2-4-12(9-11)20-17-18-7-5-14(21-17)15(22)19-13-6-8-27(24,25)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyDYZXRYKSRZWAFV-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.92
Rot. Bonds5

About methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109309271) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109309271
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Namemethyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H18N4O5S/c1-26-16(23)11-3-2-4-12(9-11)20-17-18-7-5-14(21-17)15(22)19-13-6-8-27(24,25)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyDYZXRYKSRZWAFV-UHFFFAOYSA-N
XLogP0.92
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(3,5-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309228
methyl 3-[[5-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109285220
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109214889
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308551
methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109309271) is methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)NC3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is DYZXRYKSRZWAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-26-16(23)11-3-2-4-12(9-11)20-17-18-7-5-14(21-17)15(22)19-13-6-8-27(24,25)10-13/h2-5,7,9,13H,6,8,10H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109309271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).