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

C25H37N3O2S — CID 42739919

IUPAC5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C
InChIInChI=1S/C25H37N3O2S/c1-7-15-26-22(29)10-8-9-16-31-24-27-18(2)21(23(30)28(24)6)17-19-11-13-20(14-12-19)25(3,4)5/h11-14H,7-10,15-17H2,1-6H3,(H,26,29)
InChIKeyHYEXGIFESGWLNQ-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.77
Rot. Bonds10

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

5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide (PubChem CID 42739919) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide.

Molecular Properties

Compound Name5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
PubChem CID42739919
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)CCCCSc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C
InChIInChI=1S/C25H37N3O2S/c1-7-15-26-22(29)10-8-9-16-31-24-27-18(2)21(23(30)28(24)6)17-19-11-13-20(14-12-19)25(3,4)5/h11-14H,7-10,15-17H2,1-6H3,(H,26,29)
InChIKeyHYEXGIFESGWLNQ-UHFFFAOYSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.77
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
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 3585186
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42738904
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42739904
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 42739903
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The IUPAC name of 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide (CID 42739919) is 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide.
What is the SMILES notation for 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The canonical SMILES for 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide is CCCNC(=O)CCCCSc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C.
What is the InChIKey of 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
The InChIKey is HYEXGIFESGWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-7-15-26-22(29)10-8-9-16-31-24-27-18(2)21(23(30)28(24)6)17-19-11-13-20(14-12-19)25(3,4)5/h11-14H,7-10,15-17H2,1-6H3,(H,26,29).
What are the key properties of 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide?
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide has a molecular weight of 443.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide is sourced from PubChem (CID 42739919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).