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

C26H39N3O2S — CID 42740064

IUPACN-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
SMILESCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C
InChIInChI=1S/C26H39N3O2S/c1-8-10-16-27-23(30)22(11-9-2)32-25-28-18(3)21(24(31)29(25)7)17-19-12-14-20(15-13-19)26(4,5)6/h12-15,22H,8-11,16-17H2,1-7H3,(H,27,30)
InChIKeyMOJWMNWWVKJWON-UHFFFAOYSA-N
MW457.68 g/mol
LogP5.15
Rot. Bonds10

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

N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide (PubChem CID 42740064) has the molecular formula C26H39N3O2S and a molecular weight of 457.68 g/mol. Its IUPAC name is N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
PubChem CID42740064
Molecular FormulaC26H39N3O2S
Molecular Weight457.68 g/mol
Exact Mass457.28
IUPAC NameN-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
SMILESCCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C
InChIInChI=1S/C26H39N3O2S/c1-8-10-16-27-23(30)22(11-9-2)32-25-28-18(3)21(24(31)29(25)7)17-19-12-14-20(15-13-19)26(4,5)6/h12-15,22H,8-11,16-17H2,1-7H3,(H,27,30)
InChIKeyMOJWMNWWVKJWON-UHFFFAOYSA-N
XLogP5.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.15
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

N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
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-pentylpentanamide
CID 42738060
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
CID 42738057
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42739904

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The IUPAC name of N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide (CID 42740064) is N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide is CCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C.
What is the InChIKey of N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The InChIKey is MOJWMNWWVKJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2S/c1-8-10-16-27-23(30)22(11-9-2)32-25-28-18(3)21(24(31)29(25)7)17-19-12-14-20(15-13-19)26(4,5)6/h12-15,22H,8-11,16-17H2,1-7H3,(H,27,30).
What are the key properties of N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide has a molecular weight of 457.68 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 42740064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).