N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide

C22H31N3O2S — CID 42738911

IUPACN-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCCCCNC(=O)CCCSc1nc(C)c(Cc2ccc(C)cc2)c(=O)n1C
InChIInChI=1S/C22H31N3O2S/c1-5-6-13-23-20(26)8-7-14-28-22-24-17(3)19(21(27)25(22)4)15-18-11-9-16(2)10-12-18/h9-12H,5-8,13-15H2,1-4H3,(H,23,26)
InChIKeyTYWVNNWYDYIUAF-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.78
Rot. Bonds10

About N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide

N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide (PubChem CID 42738911) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
PubChem CID42738911
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCCCCNC(=O)CCCSc1nc(C)c(Cc2ccc(C)cc2)c(=O)n1C
InChIInChI=1S/C22H31N3O2S/c1-5-6-13-23-20(26)8-7-14-28-22-24-17(3)19(21(27)25(22)4)15-18-11-9-16(2)10-12-18/h9-12H,5-8,13-15H2,1-4H3,(H,23,26)
InChIKeyTYWVNNWYDYIUAF-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-[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
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42738904
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 3585186
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42739368
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide (CID 42738911) is N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide is CCCCNC(=O)CCCSc1nc(C)c(Cc2ccc(C)cc2)c(=O)n1C.
What is the InChIKey of N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is TYWVNNWYDYIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-6-13-23-20(26)8-7-14-28-22-24-17(3)19(21(27)25(22)4)15-18-11-9-16(2)10-12-18/h9-12H,5-8,13-15H2,1-4H3,(H,23,26).
What are the key properties of N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide?
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide 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 N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42738911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).