methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate

C12H11ClN4O2S — CID 18800002

IUPACmethyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H11ClN4O2S/c1-19-11(18)7-3-2-4-15-8(7)6-20-12-16-9(13)5-10(14)17-12/h2-5H,6H2,1H3,(H2,14,16,17)
InChIKeyOAXFLYAMWNIFGJ-UHFFFAOYSA-N
MW310.77 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate

methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate (PubChem CID 18800002) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
PubChem CID18800002
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Namemethyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CSc1nc(N)cc(Cl)n1
InChIInChI=1S/C12H11ClN4O2S/c1-19-11(18)7-3-2-4-15-8(7)6-20-12-16-9(13)5-10(14)17-12/h2-5H,6H2,1H3,(H2,14,16,17)
InChIKeyOAXFLYAMWNIFGJ-UHFFFAOYSA-N
XLogP2.19
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate (CID 18800002) is methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CSc1nc(N)cc(Cl)n1.
What is the InChIKey of methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate?
The InChIKey is OAXFLYAMWNIFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-19-11(18)7-3-2-4-15-8(7)6-20-12-16-9(13)5-10(14)17-12/h2-5H,6H2,1H3,(H2,14,16,17).
What are the key properties of methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate?
methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate has a molecular weight of 310.77 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 18800002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).