4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine

C17H27ClN2O — CID 116745718

IUPAC4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine
SMILESCCOC1(c2nc(Cl)cc(C(C)(C)C)n2)CCCCCC1
InChIInChI=1S/C17H27ClN2O/c1-5-21-17(10-8-6-7-9-11-17)15-19-13(16(2,3)4)12-14(18)20-15/h12H,5-11H2,1-4H3
InChIKeyCAYJLGBOLZBZRW-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.01
Rot. Bonds3

About 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine

4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine (PubChem CID 116745718) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine
PubChem CID116745718
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine
SMILESCCOC1(c2nc(Cl)cc(C(C)(C)C)n2)CCCCCC1
InChIInChI=1S/C17H27ClN2O/c1-5-21-17(10-8-6-7-9-11-17)15-19-13(16(2,3)4)12-14(18)20-15/h12H,5-11H2,1-4H3
InChIKeyCAYJLGBOLZBZRW-UHFFFAOYSA-N
XLogP5.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(1-ethoxycyclohexyl)-6-methylpyrimidine
CID 116745682
4-chloro-2-(1-ethoxycyclohexyl)-6-propylpyrimidine
CID 116745703
4-chloro-2-(1-ethoxycyclopentyl)-6-(2-methylpropyl)pyrimidine
CID 116746376
5-(chloromethyl)-3-(1-ethoxycycloheptyl)-1H-1,2,4-triazole
CID 116782491
4-chloro-2-(1-ethoxy-4-methylcyclohexyl)-6-methylpyrimidine
CID 116745680
4,6-dichloro-2-(1-ethoxycyclopentyl)-5-propan-2-ylpyrimidine
CID 116746016
4-chloro-2-(1-ethoxycycloheptyl)-5-ethyl-6-methylpyrimidine
CID 116745802
4-chloro-2-(1-ethoxycyclohexyl)-5-iodopyrimidine
CID 116746306
4-chloro-2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-ylpyrimidine
CID 116745747
6-cyclopropyl-2-(1-ethoxycycloheptyl)pyrimidin-4-amine
CID 116776273
N-tert-butyl-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazol-5-amine
CID 116782367
2-[2-(1-ethoxycyclohexyl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 116779321

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine (CID 116745718) is 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine is CCOC1(c2nc(Cl)cc(C(C)(C)C)n2)CCCCCC1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine?
The InChIKey is CAYJLGBOLZBZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-5-21-17(10-8-6-7-9-11-17)15-19-13(16(2,3)4)12-14(18)20-15/h12H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine?
4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine has a molecular weight of 310.87 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-(1-ethoxycycloheptyl)pyrimidine is sourced from PubChem (CID 116745718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).