4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide

C21H29N3O2S — CID 42739606

IUPAC4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C21H29N3O2S/c1-5-11-22-19(25)10-7-12-27-21-23-16(3)18(20(26)24(21)4)14-17-9-6-8-15(2)13-17/h6,8-9,13H,5,7,10-12,14H2,1-4H3,(H,22,25)
InChIKeyTXDKVHKQLSHDBY-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.39
Rot. Bonds9

About 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide

4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide (PubChem CID 42739606) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide.

Molecular Properties

Compound Name4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
PubChem CID42739606
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C21H29N3O2S/c1-5-11-22-19(25)10-7-12-27-21-23-16(3)18(20(26)24(21)4)14-17-9-6-8-15(2)13-17/h6,8-9,13H,5,7,10-12,14H2,1-4H3,(H,22,25)
InChIKeyTXDKVHKQLSHDBY-UHFFFAOYSA-N
XLogP3.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42738904
2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739591
4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 3585186
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide?
The IUPAC name of 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide (CID 42739606) is 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide.
What is the SMILES notation for 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide?
The canonical SMILES for 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide is CCCNC(=O)CCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C.
What is the InChIKey of 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide?
The InChIKey is TXDKVHKQLSHDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-5-11-22-19(25)10-7-12-27-21-23-16(3)18(20(26)24(21)4)14-17-9-6-8-15(2)13-17/h6,8-9,13H,5,7,10-12,14H2,1-4H3,(H,22,25).
What are the key properties of 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide?
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide has a molecular weight of 387.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide is sourced from PubChem (CID 42739606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).