N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide

C20H27N3O3S — CID 18112078

IUPACN-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
SMILESCOc1cccc(CN(C)C(=O)CCc2c(C)nc(SC)nc2C)c1OC
InChIInChI=1S/C20H27N3O3S/c1-13-16(14(2)22-20(21-13)27-6)10-11-18(24)23(3)12-15-8-7-9-17(25-4)19(15)26-5/h7-9H,10-12H2,1-6H3
InChIKeyVQEJJNDIJNIEJO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.42
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide

N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide (PubChem CID 18112078) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
PubChem CID18112078
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
SMILESCOc1cccc(CN(C)C(=O)CCc2c(C)nc(SC)nc2C)c1OC
InChIInChI=1S/C20H27N3O3S/c1-13-16(14(2)22-20(21-13)27-6)10-11-18(24)23(3)12-15-8-7-9-17(25-4)19(15)26-5/h7-9H,10-12H2,1-6H3
InChIKeyVQEJJNDIJNIEJO-UHFFFAOYSA-N
XLogP3.42
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
6-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylhexanamide
CID 60936664
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 2525601
N-[(2,3-dimethoxyphenyl)methyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 8966714
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648390
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573689
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94870765
2-(2,4-dimethylquinolin-3-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 17471505
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
3-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 78829784

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide (CID 18112078) is N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide is COc1cccc(CN(C)C(=O)CCc2c(C)nc(SC)nc2C)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The InChIKey is VQEJJNDIJNIEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13-16(14(2)22-20(21-13)27-6)10-11-18(24)23(3)12-15-8-7-9-17(25-4)19(15)26-5/h7-9H,10-12H2,1-6H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide has a molecular weight of 389.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide is sourced from PubChem (CID 18112078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).