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

C17H20N4O4S — CID 112896229

IUPACmethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O4S/c1-21(14-7-9-26(23,24)11-14)17-18-8-6-15(20-17)19-13-5-3-4-12(10-13)16(22)25-2/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,18,19,20)
InChIKeyGRBDQDUSKRZIBB-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.63
Rot. Bonds5

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

methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112896229) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112896229
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Namemethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H20N4O4S/c1-21(14-7-9-26(23,24)11-14)17-18-8-6-15(20-17)19-13-5-3-4-12(10-13)16(22)25-2/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,18,19,20)
InChIKeyGRBDQDUSKRZIBB-UHFFFAOYSA-N
XLogP1.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
1-[3-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112955274
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate (CID 112896229) is methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is GRBDQDUSKRZIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-21(14-7-9-26(23,24)11-14)17-18-8-6-15(20-17)19-13-5-3-4-12(10-13)16(22)25-2/h3-6,8,10,14H,7,9,11H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).