2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide

C30H39N3O5S — CID 3528819

IUPAC2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
SMILESCCCCC(Sc1nc(COC)c(Cc2ccccc2)c(=O)n1C)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H39N3O5S/c1-6-7-13-27(28(34)31-17-16-22-14-15-25(37-4)26(19-22)38-5)39-30-32-24(20-36-3)23(29(35)33(30)2)18-21-11-9-8-10-12-21/h8-12,14-15,19,27H,6-7,13,16-18,20H2,1-5H3,(H,31,34)
InChIKeyDRWQLRKJERNDKK-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.54
Rot. Bonds15

About 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide

2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide (PubChem CID 3528819) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
PubChem CID3528819
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
SMILESCCCCC(Sc1nc(COC)c(Cc2ccccc2)c(=O)n1C)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H39N3O5S/c1-6-7-13-27(28(34)31-17-16-22-14-15-25(37-4)26(19-22)38-5)39-30-32-24(20-36-3)23(29(35)33(30)2)18-21-11-9-8-10-12-21/h8-12,14-15,19,27H,6-7,13,16-18,20H2,1-5H3,(H,31,34)
InChIKeyDRWQLRKJERNDKK-UHFFFAOYSA-N
XLogP4.54
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 3585186
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
CID 98359712
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 3465928
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
CID 42738057
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 42739836
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499345
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoyl]amino]propanediamide
CID 20713096

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide?
The IUPAC name of 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide (CID 3528819) is 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide.
What is the SMILES notation for 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide?
The canonical SMILES for 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide is CCCCC(Sc1nc(COC)c(Cc2ccccc2)c(=O)n1C)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide?
The InChIKey is DRWQLRKJERNDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-6-7-13-27(28(34)31-17-16-22-14-15-25(37-4)26(19-22)38-5)39-30-32-24(20-36-3)23(29(35)33(30)2)18-21-11-9-8-10-12-21/h8-12,14-15,19,27H,6-7,13,16-18,20H2,1-5H3,(H,31,34).
What are the key properties of 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide?
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide has a molecular weight of 553.73 g/mol, XLogP of 4.54, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide is sourced from PubChem (CID 3528819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).