methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate

C21H18N4O2S — CID 118676909

IUPACmethyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(C)ccn4)cn3)c2c1
InChIInChI=1S/C21H18N4O2S/c1-13-6-7-22-17(8-13)15-10-23-21(24-11-15)25-12-19(28-3)16-5-4-14(9-18(16)25)20(26)27-2/h4-12H,1-3H3
InChIKeyVCGKBXDOSHMGOQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.30
Rot. Bonds4

About methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate

methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (PubChem CID 118676909) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
PubChem CID118676909
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Namemethyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(C)ccn4)cn3)c2c1
InChIInChI=1S/C21H18N4O2S/c1-13-6-7-22-17(8-13)15-10-23-21(24-11-15)25-12-19(28-3)16-5-4-14(9-18(16)25)20(26)27-2/h4-12H,1-3H3
InChIKeyVCGKBXDOSHMGOQ-UHFFFAOYSA-N
XLogP4.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The IUPAC name of methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate (CID 118676909) is methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The canonical SMILES for methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate is COC(=O)c1ccc2c(SC)cn(-c3ncc(-c4cc(C)ccn4)cn3)c2c1.
What is the InChIKey of methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
The InChIKey is VCGKBXDOSHMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-6-7-22-17(8-13)15-10-23-21(24-11-15)25-12-19(28-3)16-5-4-14(9-18(16)25)20(26)27-2/h4-12H,1-3H3.
What are the key properties of methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate?
methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-3-methylsulfanylindole-6-carboxylate is sourced from PubChem (CID 118676909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).