2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C21H24N2OS — CID 135511187

IUPAC2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C21H24N2OS/c1-4-14(3)25-21-22-19(17(5-2)20(24)23-21)13-16-11-8-10-15-9-6-7-12-18(15)16/h6-12,14H,4-5,13H2,1-3H3,(H,22,23,24)
InChIKeyDBMXAZQTZFEINQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.97
Rot. Bonds6

About 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511187) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511187
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C21H24N2OS/c1-4-14(3)25-21-22-19(17(5-2)20(24)23-21)13-16-11-8-10-15-9-6-7-12-18(15)16/h6-12,14H,4-5,13H2,1-3H3,(H,22,23,24)
InChIKeyDBMXAZQTZFEINQ-UHFFFAOYSA-N
XLogP4.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135511187) is 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCc1c(Cc2cccc3ccccc23)nc(SC(C)CC)[nH]c1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DBMXAZQTZFEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-4-14(3)25-21-22-19(17(5-2)20(24)23-21)13-16-11-8-10-15-9-6-7-12-18(15)16/h6-12,14H,4-5,13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 352.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).