2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid

C17H15ClN4O3S — CID 130296059

IUPAC2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
SMILESCOc1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)O)n1
InChIInChI=1S/C17H15ClN4O3S/c1-25-14-8-4-2-6-12(14)21-17-19-10-11(18)16(22-17)20-13-7-3-5-9-15(13)26(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyOVLBHZBTDIWNFY-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.21
Rot. Bonds6

About 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid

2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid (PubChem CID 130296059) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
PubChem CID130296059
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
SMILESCOc1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)O)n1
InChIInChI=1S/C17H15ClN4O3S/c1-25-14-8-4-2-6-12(14)21-17-19-10-11(18)16(22-17)20-13-7-3-5-9-15(13)26(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyOVLBHZBTDIWNFY-UHFFFAOYSA-N
XLogP4.21
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
2,5-dichloro-N-(2-methylsulfinylphenyl)pyrimidin-4-amine
CID 167216736
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-2-N-(5-ethoxy-2-methoxyphenyl)-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003191
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
CID 155151205
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid?
The IUPAC name of 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid (CID 130296059) is 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid is COc1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)O)n1.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid?
The InChIKey is OVLBHZBTDIWNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-25-14-8-4-2-6-12(14)21-17-19-10-11(18)16(22-17)20-13-7-3-5-9-15(13)26(23)24/h2-10H,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid?
2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid has a molecular weight of 390.85 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 130296059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).