6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

C15H20ClN3O — CID 106713687

IUPAC6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C15H20ClN3O/c1-15(2,10-17)7-3-4-8-19-13(20)9-12(16)18-14(19)11-5-6-11/h9,11H,3-8H2,1-2H3
InChIKeyLILBASOUIVHRJP-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.49
Rot. Bonds6

About 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile

6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713687) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713687
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1c(C2CC2)nc(Cl)cc1=O
InChIInChI=1S/C15H20ClN3O/c1-15(2,10-17)7-3-4-8-19-13(20)9-12(16)18-14(19)11-5-6-11/h9,11H,3-8H2,1-2H3
InChIKeyLILBASOUIVHRJP-UHFFFAOYSA-N
XLogP3.49
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713682
6-(4-Chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713683
6-(4-Chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713686
6-(4-Chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713688
5-(4-Chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 113604505
6-Chloro-2-ethyl-3-(2-ethylhexyl)pyrimidin-4-one
CID 113604509
4-(4-Chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 113604559
2-[1-[(4-Chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 113604564
6-Chloro-3-(cyclohexylmethyl)-2-cyclopropylpyrimidin-4-one
CID 113604577
6-Chloro-3-(2,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114201135
6-Chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-Chloro-2-methyl-3-(2-methylpentyl)pyrimidin-4-one
CID 114581676

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713687) is 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1c(C2CC2)nc(Cl)cc1=O.
What is the InChIKey of 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is LILBASOUIVHRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-15(2,10-17)7-3-4-8-19-13(20)9-12(16)18-14(19)11-5-6-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 293.80 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).