2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile

C23H23N3OS — CID 135510302

IUPAC2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCCc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C23H23N3OS/c1-2-17-21(25-23(26-22(17)27)28-16-10-4-5-11-16)20(14-24)19-13-7-9-15-8-3-6-12-18(15)19/h3,6-9,12-13,16,20H,2,4-5,10-11H2,1H3,(H,25,26,27)
InChIKeyCVCBNBJXDQWOEX-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.18
Rot. Bonds5

About 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile

2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (PubChem CID 135510302) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
PubChem CID135510302
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCCc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C23H23N3OS/c1-2-17-21(25-23(26-22(17)27)28-16-10-4-5-11-16)20(14-24)19-13-7-9-15-8-3-6-12-18(15)19/h3,6-9,12-13,16,20H,2,4-5,10-11H2,1H3,(H,25,26,27)
InChIKeyCVCBNBJXDQWOEX-UHFFFAOYSA-N
XLogP5.18
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
6-ethyl-2-((naphthalen-1-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561572

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (CID 135510302) is 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is CCc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The InChIKey is CVCBNBJXDQWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-2-17-21(25-23(26-22(17)27)28-16-10-4-5-11-16)20(14-24)19-13-7-9-15-8-3-6-12-18(15)19/h3,6-9,12-13,16,20H,2,4-5,10-11H2,1H3,(H,25,26,27).
What are the key properties of 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile has a molecular weight of 389.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 135510302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).