methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate

C19H17ClN4O2S — CID 163243748

IUPACmethyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C19H17ClN4O2S/c1-11-5-4-6-12(2)17(11)14-10-15(20)23-19(22-14)24-27-16-9-13(7-8-21-16)18(25)26-3/h4-10H,1-3H3,(H,22,23,24)
InChIKeyQYDMZWUTLMKZMZ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate

methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate (PubChem CID 163243748) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate
PubChem CID163243748
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Namemethyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C19H17ClN4O2S/c1-11-5-4-6-12(2)17(11)14-10-15(20)23-19(22-14)24-27-16-9-13(7-8-21-16)18(25)26-3/h4-10H,1-3H3,(H,22,23,24)
InChIKeyQYDMZWUTLMKZMZ-UHFFFAOYSA-N
XLogP4.71
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate (CID 163243748) is methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(SNc2nc(Cl)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate?
The InChIKey is QYDMZWUTLMKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-11-5-4-6-12(2)17(11)14-10-15(20)23-19(22-14)24-27-16-9-13(7-8-21-16)18(25)26-3/h4-10H,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate?
methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 163243748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).