N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide

C25H26N4O3S — CID 118671651

IUPACN-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide
SMILESCOCCN(C)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4C)cn3)c2c1
InChIInChI=1S/C25H26N4O3S/c1-17-7-5-6-8-20(17)19-14-26-25(27-15-19)29-16-23(33(4)31)21-10-9-18(13-22(21)29)24(30)28(2)11-12-32-3/h5-10,13-16H,11-12H2,1-4H3
InChIKeyINUDIIGFEAODFQ-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.85
Rot. Bonds7

About N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide

N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide (PubChem CID 118671651) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide
PubChem CID118671651
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide
SMILESCOCCN(C)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4C)cn3)c2c1
InChIInChI=1S/C25H26N4O3S/c1-17-7-5-6-8-20(17)19-14-26-25(27-15-19)29-16-23(33(4)31)21-10-9-18(13-22(21)29)24(30)28(2)11-12-32-3/h5-10,13-16H,11-12H2,1-4H3
InChIKeyINUDIIGFEAODFQ-UHFFFAOYSA-N
XLogP3.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide (CID 118671651) is N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide is COCCN(C)C(=O)c1ccc2c(S(C)=O)cn(-c3ncc(-c4ccccc4C)cn3)c2c1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide?
The InChIKey is INUDIIGFEAODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-7-5-6-8-20(17)19-14-26-25(27-15-19)29-16-23(33(4)31)21-10-9-18(13-22(21)29)24(30)28(2)11-12-32-3/h5-10,13-16H,11-12H2,1-4H3.
What are the key properties of N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide?
N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-1-[5-(2-methylphenyl)pyrimidin-2-yl]-3-methylsulfinylindole-6-carboxamide is sourced from PubChem (CID 118671651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).