4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid

C16H14N6O4S — CID 22533997

IUPAC4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H14N6O4S/c1-8-9(2)27-16(19-8)21-14-12(22(25)26)13(17-7-18-14)20-11-5-3-10(4-6-11)15(23)24/h3-7H,1-2H3,(H,23,24)(H2,17,18,19,20,21)
InChIKeyJGTWLUURQIMUMI-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.64
Rot. Bonds6

About 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22533997) has the molecular formula C16H14N6O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22533997
Molecular FormulaC16H14N6O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H14N6O4S/c1-8-9(2)27-16(19-8)21-14-12(22(25)26)13(17-7-18-14)20-11-5-3-10(4-6-11)15(23)24/h3-7H,1-2H3,(H,23,24)(H2,17,18,19,20,21)
InChIKeyJGTWLUURQIMUMI-UHFFFAOYSA-N
XLogP3.64
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22533977
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
CID 22534779
4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22533936
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487360
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22527683
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22533997) is 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JGTWLUURQIMUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S/c1-8-9(2)27-16(19-8)21-14-12(22(25)26)13(17-7-18-14)20-11-5-3-10(4-6-11)15(23)24/h3-7H,1-2H3,(H,23,24)(H2,17,18,19,20,21).
What are the key properties of 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 386.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22533997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).