2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one

C17H21N3O3S — CID 135858684

IUPAC2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCSCc1ccc(C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14(9-16(21)19-11)12-5-7-20(8-6-12)17(22)15-4-3-13(23-15)10-24-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19,21)
InChIKeyFZOHYFCMJZYNBO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one

2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one (PubChem CID 135858684) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
PubChem CID135858684
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
SMILESCSCc1ccc(C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-14(9-16(21)19-11)12-5-7-20(8-6-12)17(22)15-4-3-13(23-15)10-24-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19,21)
InChIKeyFZOHYFCMJZYNBO-UHFFFAOYSA-N
XLogP2.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one (CID 135858684) is 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one is CSCc1ccc(C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)o1.
What is the InChIKey of 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one?
The InChIKey is FZOHYFCMJZYNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-18-14(9-16(21)19-11)12-5-7-20(8-6-12)17(22)15-4-3-13(23-15)10-24-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19,21).
What are the key properties of 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one has a molecular weight of 347.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135858684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).