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

C20H22N2OS — CID 135402799

IUPAC2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C20H22N2OS/c1-4-13(2)24-20-21-18(14(3)19(23)22-20)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13H,4,12H2,1-3H3,(H,21,22,23)
InChIKeyBTGBRPMNUAOQSO-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.71
Rot. Bonds5

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

2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135402799) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135402799
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1
InChIInChI=1S/C20H22N2OS/c1-4-13(2)24-20-21-18(14(3)19(23)22-20)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13H,4,12H2,1-3H3,(H,21,22,23)
InChIKeyBTGBRPMNUAOQSO-UHFFFAOYSA-N
XLogP4.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823
2-cyclopentylsulfanyl-4-[(1R)-1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
CID 135483891

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135402799) is 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is BTGBRPMNUAOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-13(2)24-20-21-18(14(3)19(23)22-20)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13H,4,12H2,1-3H3,(H,21,22,23).
What are the key properties of 2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 338.48 g/mol, XLogP of 4.71, 5 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-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).