4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

C21H22N2O2S — CID 135446862

IUPAC4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(Cc2cccc3ccccc23)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C21H22N2O2S/c1-13(2)19-18(22-21(23-20(19)25)26-12-14(3)24)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)
InChIKeyFJMNHTAYPHBUBC-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.32
Rot. Bonds6

About 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135446862) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135446862
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(=O)CSc1nc(Cc2cccc3ccccc23)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C21H22N2O2S/c1-13(2)19-18(22-21(23-20(19)25)26-12-14(3)24)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)
InChIKeyFJMNHTAYPHBUBC-UHFFFAOYSA-N
XLogP4.32
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135446862) is 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(=O)CSc1nc(Cc2cccc3ccccc23)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FJMNHTAYPHBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13(2)19-18(22-21(23-20(19)25)26-12-14(3)24)11-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,13H,11-12H2,1-3H3,(H,22,23,25).
What are the key properties of 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 366.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).