2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide

C17H23N3O3S — CID 70734413

IUPAC2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCCCSCc2ccco2)c(=O)[nH]1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)16-19-10-13(15(22)20-16)14(21)18-7-5-9-24-11-12-6-4-8-23-12/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyKLDYDUMBBUJYIJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.71
Rot. Bonds7

About 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70734413) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70734413
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ncc(C(=O)NCCCSCc2ccco2)c(=O)[nH]1
InChIInChI=1S/C17H23N3O3S/c1-17(2,3)16-19-10-13(15(22)20-16)14(21)18-7-5-9-24-11-12-6-4-8-23-12/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,18,21)(H,19,20,22)
InChIKeyKLDYDUMBBUJYIJ-UHFFFAOYSA-N
XLogP2.71
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(furan-2-ylmethylsulfanyl)propyl]-4-methylpiperidine-4-carboxamide
CID 72859219
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 74236548
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 18113853
1-(2-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607924
3-[3-(furan-2-ylmethylsulfanyl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 122562891
2-(difluoromethylsulfanyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 18113801
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
methyl 6-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylate
CID 5009139
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607945
N-[3-(furan-2-yl)propyl]-6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497528
N-butyl-2-(furan-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109248063

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70734413) is 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)(C)c1ncc(C(=O)NCCCSCc2ccco2)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KLDYDUMBBUJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2,3)16-19-10-13(15(22)20-16)14(21)18-7-5-9-24-11-12-6-4-8-23-12/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[3-(furan-2-ylmethylsulfanyl)propyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70734413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).