4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid

C16H18N4O4S — CID 113193805

IUPAC4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(c1nccc(Nc2ccc(C(=O)O)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O4S/c1-20(13-7-9-25(23,24)10-13)16-17-8-6-14(19-16)18-12-4-2-11(3-5-12)15(21)22/h2-6,8,13H,7,9-10H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyHMZXFKHRSIWGTP-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.54
Rot. Bonds5

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

4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193805) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193805
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(c1nccc(Nc2ccc(C(=O)O)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N4O4S/c1-20(13-7-9-25(23,24)10-13)16-17-8-6-14(19-16)18-12-4-2-11(3-5-12)15(21)22/h2-6,8,13H,7,9-10H2,1H3,(H,21,22)(H,17,18,19)
InChIKeyHMZXFKHRSIWGTP-UHFFFAOYSA-N
XLogP1.54
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309332

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113193805) is 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid is CN(c1nccc(Nc2ccc(C(=O)O)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HMZXFKHRSIWGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-20(13-7-9-25(23,24)10-13)16-17-8-6-14(19-16)18-12-4-2-11(3-5-12)15(21)22/h2-6,8,13H,7,9-10H2,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).