4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C17H18N4O3S — CID 135537976

IUPAC4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H18N4O3S/c1-10-6-13(11(2)21(10)8-12-4-3-5-24-12)14(22)9-25-17-19-15(18)7-16(23)20-17/h3-7H,8-9H2,1-2H3,(H3,18,19,20,23)
InChIKeyRJJGXHMOBLNAQX-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.39
Rot. Bonds6

About 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135537976) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135537976
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H18N4O3S/c1-10-6-13(11(2)21(10)8-12-4-3-5-24-12)14(22)9-25-17-19-15(18)7-16(23)20-17/h3-7H,8-9H2,1-2H3,(H3,18,19,20,23)
InChIKeyRJJGXHMOBLNAQX-UHFFFAOYSA-N
XLogP2.39
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 2424504
(6E)-5-azanylidene-6-[[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]methylidene]-2-(furan-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 16422746
1-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(furan-2-ylmethylamino)ethanone
CID 2313814
1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2414080
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2083029
N-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2458702
3-(Furan-2-ylmethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2489940
2-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 2490206
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532036
(2Z)-5-ethyl-3-(furan-2-ylmethyl)-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127031376
N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine
CID 135444935
N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468790

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135537976) is 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)c(C)n1Cc1ccco1.
What is the InChIKey of 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RJJGXHMOBLNAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-6-13(11(2)21(10)8-12-4-3-5-24-12)14(22)9-25-17-19-15(18)7-16(23)20-17/h3-7H,8-9H2,1-2H3,(H3,18,19,20,23).
What are the key properties of 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 358.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135537976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).