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

C22H21N3OS — CID 135510291

IUPAC2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C22H21N3OS/c1-14-20(24-22(25-21(14)26)27-16-9-3-4-10-16)19(13-23)18-12-6-8-15-7-2-5-11-17(15)18/h2,5-8,11-12,16,19H,3-4,9-10H2,1H3,(H,24,25,26)
InChIKeyKLZDVVMJNMLXNP-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.92
Rot. Bonds4

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

2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (PubChem CID 135510291) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
PubChem CID135510291
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C22H21N3OS/c1-14-20(24-22(25-21(14)26)27-16-9-3-4-10-16)19(13-23)18-12-6-8-15-7-2-5-11-17(15)18/h2,5-8,11-12,16,19H,3-4,9-10H2,1H3,(H,24,25,26)
InChIKeyKLZDVVMJNMLXNP-UHFFFAOYSA-N
XLogP4.92
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.92
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
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (CID 135510291) is 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is Cc1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The InChIKey is KLZDVVMJNMLXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-14-20(24-22(25-21(14)26)27-16-9-3-4-10-16)19(13-23)18-12-6-8-15-7-2-5-11-17(15)18/h2,5-8,11-12,16,19H,3-4,9-10H2,1H3,(H,24,25,26).
What are the key properties of 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 135510291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).