[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate

C19H16ClN3O2S — CID 9148886

IUPAC[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
SMILESCSc1nc(C)cc(Nc2cccc(OC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C19H16ClN3O2S/c1-12-10-17(23-19(21-12)26-2)22-13-6-5-7-14(11-13)25-18(24)15-8-3-4-9-16(15)20/h3-11H,1-2H3,(H,21,22,23)
InChIKeyCTVQDNXKZNWYLQ-UHFFFAOYSA-N
MW385.88 g/mol
LogP5.12
Rot. Bonds5

About [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate (PubChem CID 9148886) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
PubChem CID9148886
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
SMILESCSc1nc(C)cc(Nc2cccc(OC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C19H16ClN3O2S/c1-12-10-17(23-19(21-12)26-2)22-13-6-5-7-14(11-13)25-18(24)15-8-3-4-9-16(15)20/h3-11H,1-2H3,(H,21,22,23)
InChIKeyCTVQDNXKZNWYLQ-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate
CID 9148937
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-fluorobenzoate
CID 9147872
N-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 14935475
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
CID 88571946
2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 82017684
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
N-(3-ethoxyphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80905693

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate (CID 9148886) is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate is CSc1nc(C)cc(Nc2cccc(OC(=O)c3ccccc3Cl)c2)n1.
What is the InChIKey of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate?
The InChIKey is CTVQDNXKZNWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-12-10-17(23-19(21-12)26-2)22-13-6-5-7-14(11-13)25-18(24)15-8-3-4-9-16(15)20/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate?
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate has a molecular weight of 385.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 9148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).