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

C14H23N3O2S — CID 42739366

IUPACN-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-12(19)17(5)13(15-10)20-8-6-7-11(18)16-14(2,3)4/h9H,6-8H2,1-5H3,(H,16,18)
InChIKeyFYPGCIBNVKKWOY-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.88
Rot. Bonds5

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

N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (PubChem CID 42739366) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
PubChem CID42739366
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H23N3O2S/c1-10-9-12(19)17(5)13(15-10)20-8-6-7-11(18)16-14(2,3)4/h9H,6-8H2,1-5H3,(H,16,18)
InChIKeyFYPGCIBNVKKWOY-UHFFFAOYSA-N
XLogP1.88
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42739368
N-butan-2-yl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739350
5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739353
ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
CID 42739384
N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide
CID 42739377
N-tert-butyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4655394
N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730981
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
N-tert-butyl-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 3066543
N,N'-ditert-butylhexanediamide
CID 3593481
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
CID 42796681
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (CID 42739366) is N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide is Cc1cc(=O)n(C)c(SCCCC(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is FYPGCIBNVKKWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-9-12(19)17(5)13(15-10)20-8-6-7-11(18)16-14(2,3)4/h9H,6-8H2,1-5H3,(H,16,18).
What are the key properties of N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 297.42 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 42739366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).