methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

C14H16N2O4S — CID 135488242

IUPACmethyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)o2)n1
InChIInChI=1S/C14H16N2O4S/c1-3-4-9-7-12(17)16-14(15-9)21-8-10-5-6-11(20-10)13(18)19-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyFVEVWRVCMUFADZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.39
Rot. Bonds6

About methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 135488242) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID135488242
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)o2)n1
InChIInChI=1S/C14H16N2O4S/c1-3-4-9-7-12(17)16-14(15-9)21-8-10-5-6-11(20-10)13(18)19-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyFVEVWRVCMUFADZ-UHFFFAOYSA-N
XLogP2.39
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 135488242) is methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)OC)o2)n1.
What is the InChIKey of methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is FVEVWRVCMUFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-4-9-7-12(17)16-14(15-9)21-8-10-5-6-11(20-10)13(18)19-2/h5-7H,3-4,8H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 135488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).