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

C14H20ClN3O — CID 106713686

IUPAC6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCCc1nc(Cl)cc(=O)n1CCCCC(C)(C)C#N
InChIInChI=1S/C14H20ClN3O/c1-4-12-17-11(15)9-13(19)18(12)8-6-5-7-14(2,3)10-16/h9H,4-8H2,1-3H3
InChIKeyAUCJLZLALJNEQP-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.18
Rot. Bonds6

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

6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713686) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713686
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCCc1nc(Cl)cc(=O)n1CCCCC(C)(C)C#N
InChIInChI=1S/C14H20ClN3O/c1-4-12-17-11(15)9-13(19)18(12)8-6-5-7-14(2,3)10-16/h9H,4-8H2,1-3H3
InChIKeyAUCJLZLALJNEQP-UHFFFAOYSA-N
XLogP3.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.18
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

5-(2,4-Dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257483
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-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713687
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-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-(2,4-Dimethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 113868155
6-Chloro-3-(2,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114201135

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713686) is 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CCc1nc(Cl)cc(=O)n1CCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is AUCJLZLALJNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-4-12-17-11(15)9-13(19)18(12)8-6-5-7-14(2,3)10-16/h9H,4-8H2,1-3H3.
What are the key properties of 6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 281.79 g/mol, XLogP of 3.18, 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-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).