3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide

C18H21N3O4S — CID 53024246

IUPAC3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
SMILESCc1oc2ncn(CCC(=O)NCCSCc3ccco3)c(=O)c2c1C
InChIInChI=1S/C18H21N3O4S/c1-12-13(2)25-17-16(12)18(23)21(11-20-17)7-5-15(22)19-6-9-26-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,19,22)
InChIKeyYOLGSXINIBGWST-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.64
Rot. Bonds8

About 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide

3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide (PubChem CID 53024246) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
PubChem CID53024246
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
SMILESCc1oc2ncn(CCC(=O)NCCSCc3ccco3)c(=O)c2c1C
InChIInChI=1S/C18H21N3O4S/c1-12-13(2)25-17-16(12)18(23)21(11-20-17)7-5-15(22)19-6-9-26-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,19,22)
InChIKeyYOLGSXINIBGWST-UHFFFAOYSA-N
XLogP2.64
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 53023985
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)propanamide
CID 53024152
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 53024199
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 53024132
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 53024256
N-(5-chloro-2-methylphenyl)-3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)propanamide
CID 53024146
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 53024200
N-(4-chloro-2-methylphenyl)-3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)propanamide
CID 53024145
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
CID 20950355
5,6-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[2,3-d]pyrimidin-4-one
CID 53024170
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 35828474
5,6-dimethyl-3-(3-morpholin-4-yl-3-oxopropyl)furo[2,3-d]pyrimidin-4-one
CID 53004435

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide (CID 53024246) is 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide is Cc1oc2ncn(CCC(=O)NCCSCc3ccco3)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
The InChIKey is YOLGSXINIBGWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-13(2)25-17-16(12)18(23)21(11-20-17)7-5-15(22)19-6-9-26-10-14-4-3-8-24-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,19,22).
What are the key properties of 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide?
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide has a molecular weight of 375.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 53024246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).