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

C24H25N3OS — CID 135510312

IUPAC2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCC(C)c1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C24H25N3OS/c1-15(2)21-22(26-24(27-23(21)28)29-17-10-4-5-11-17)20(14-25)19-13-7-9-16-8-3-6-12-18(16)19/h3,6-9,12-13,15,17,20H,4-5,10-11H2,1-2H3,(H,26,27,28)
InChIKeyQLBYCVYQWDUEDU-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.74
Rot. Bonds5

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

2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (PubChem CID 135510312) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
PubChem CID135510312
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile
SMILESCC(C)c1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C24H25N3OS/c1-15(2)21-22(26-24(27-23(21)28)29-17-10-4-5-11-17)20(14-25)19-13-7-9-16-8-3-6-12-18(16)19/h3,6-9,12-13,15,17,20H,4-5,10-11H2,1-2H3,(H,26,27,28)
InChIKeyQLBYCVYQWDUEDU-UHFFFAOYSA-N
XLogP5.74
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile (CID 135510312) is 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is CC(C)c1c(C(C#N)c2cccc3ccccc23)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
The InChIKey is QLBYCVYQWDUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-15(2)21-22(26-24(27-23(21)28)29-17-10-4-5-11-17)20(14-25)19-13-7-9-16-8-3-6-12-18(16)19/h3,6-9,12-13,15,17,20H,4-5,10-11H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile?
2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylsulfanyl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 135510312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).