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

C22H31N3O2S — CID 42739580

IUPAC5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C22H31N3O2S/c1-5-12-23-20(26)11-6-7-13-28-22-24-17(3)19(21(27)25(22)4)15-18-10-8-9-16(2)14-18/h8-10,14H,5-7,11-13,15H2,1-4H3,(H,23,26)
InChIKeyDQWRBEDGNODISK-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.78
Rot. Bonds10

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

5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide (PubChem CID 42739580) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide.

Molecular Properties

Compound Name5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
PubChem CID42739580
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C
InChIInChI=1S/C22H31N3O2S/c1-5-12-23-20(26)11-6-7-13-28-22-24-17(3)19(21(27)25(22)4)15-18-10-8-9-16(2)14-18/h8-10,14H,5-7,11-13,15H2,1-4H3,(H,23,26)
InChIKeyDQWRBEDGNODISK-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.78
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

4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42738904
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
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
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The IUPAC name of 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide (CID 42739580) is 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide.
What is the SMILES notation for 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The canonical SMILES for 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide is CCCNC(=O)CCCCSc1nc(C)c(Cc2cccc(C)c2)c(=O)n1C.
What is the InChIKey of 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The InChIKey is DQWRBEDGNODISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-12-23-20(26)11-6-7-13-28-22-24-17(3)19(21(27)25(22)4)15-18-10-8-9-16(2)14-18/h8-10,14H,5-7,11-13,15H2,1-4H3,(H,23,26).
What are the key properties of 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide has a molecular weight of 401.58 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide is sourced from PubChem (CID 42739580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).