methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate

C17H18N4O5S — CID 109309182

IUPACmethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-26-16(23)12-4-2-3-5-13(12)20-15(22)14-6-8-18-17(21-14)19-11-7-9-27(24,25)10-11/h2-6,8,11H,7,9-10H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyJRJJKCLYMAWFES-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.11
Rot. Bonds5

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

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109309182) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109309182
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-26-16(23)12-4-2-3-5-13(12)20-15(22)14-6-8-18-17(21-14)19-11-7-9-27(24,25)10-11/h2-6,8,11H,7,9-10H2,1H3,(H,20,22)(H,18,19,21)
InChIKeyJRJJKCLYMAWFES-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112896017
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
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
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109301260
4-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109214961
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate (CID 109309182) is methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is JRJJKCLYMAWFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-26-16(23)12-4-2-3-5-13(12)20-15(22)14-6-8-18-17(21-14)19-11-7-9-27(24,25)10-11/h2-6,8,11H,7,9-10H2,1H3,(H,20,22)(H,18,19,21).
What are the key properties of methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109309182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).