2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile

C15H21N3OS — CID 135932244

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile
SMILESCCCc1cc(=O)[nH]c(SC2CCCCCC2C#N)n1
InChIInChI=1S/C15H21N3OS/c1-2-6-12-9-14(19)18-15(17-12)20-13-8-5-3-4-7-11(13)10-16/h9,11,13H,2-8H2,1H3,(H,17,18,19)
InChIKeyWYPGIZZKYKLNEQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.29
Rot. Bonds4

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile (PubChem CID 135932244) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile
PubChem CID135932244
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile
SMILESCCCc1cc(=O)[nH]c(SC2CCCCCC2C#N)n1
InChIInChI=1S/C15H21N3OS/c1-2-6-12-9-14(19)18-15(17-12)20-13-8-5-3-4-7-11(13)10-16/h9,11,13H,2-8H2,1H3,(H,17,18,19)
InChIKeyWYPGIZZKYKLNEQ-UHFFFAOYSA-N
XLogP3.29
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile (CID 135932244) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile is CCCc1cc(=O)[nH]c(SC2CCCCCC2C#N)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile?
The InChIKey is WYPGIZZKYKLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-6-12-9-14(19)18-15(17-12)20-13-8-5-3-4-7-11(13)10-16/h9,11,13H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile has a molecular weight of 291.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 135932244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).