N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide

C14H23N3O2S — CID 42739368

IUPACN-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCCCCNC(=O)CCCSc1nc(C)cc(=O)n1C
InChIInChI=1S/C14H23N3O2S/c1-4-5-8-15-12(18)7-6-9-20-14-16-11(2)10-13(19)17(14)3/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyQMUBGSDKTSPLBV-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.88
Rot. Bonds8

About N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide

N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (PubChem CID 42739368) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
PubChem CID42739368
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCCCCNC(=O)CCCSc1nc(C)cc(=O)n1C
InChIInChI=1S/C14H23N3O2S/c1-4-5-8-15-12(18)7-6-9-20-14-16-11(2)10-13(19)17(14)3/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyQMUBGSDKTSPLBV-UHFFFAOYSA-N
XLogP1.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.88
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-butan-2-yl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739350
N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42739366
ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
CID 42739384
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
CID 108787788
N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide
CID 42739377
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730850
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pentanamide
CID 71782926
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (CID 42739368) is N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide is CCCCNC(=O)CCCSc1nc(C)cc(=O)n1C.
What is the InChIKey of N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is QMUBGSDKTSPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-5-8-15-12(18)7-6-9-20-14-16-11(2)10-13(19)17(14)3/h10H,4-9H2,1-3H3,(H,15,18).
What are the key properties of N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
N-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 297.42 g/mol, XLogP of 1.88, 8 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-6-oxopyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 42739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).