4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine

C16H22Cl2N2 — CID 115926469

IUPAC4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine
SMILESClc1nc(C2CCCCCC2)nc(Cl)c1C1CCCC1
InChIInChI=1S/C16H22Cl2N2/c17-14-13(11-7-5-6-8-11)15(18)20-16(19-14)12-9-3-1-2-4-10-12/h11-12H,1-10H2
InChIKeyGTHWGBTZKUUDJX-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.88
Rot. Bonds2

About 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine

4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine (PubChem CID 115926469) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine
PubChem CID115926469
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine
SMILESClc1nc(C2CCCCCC2)nc(Cl)c1C1CCCC1
InChIInChI=1S/C16H22Cl2N2/c17-14-13(11-7-5-6-8-11)15(18)20-16(19-14)12-9-3-1-2-4-10-12/h11-12H,1-10H2
InChIKeyGTHWGBTZKUUDJX-UHFFFAOYSA-N
XLogP5.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dichloro-2,5-dicyclopropylpyrimidine
CID 118990185
4,6-dichloro-5-cyclopentyl-2-(oxan-4-yl)pyrimidine
CID 112569454
5-bromo-4,6-dichloro-2-cyclohexylpyrimidine
CID 66317033
5-bromo-4,6-dichloro-2-cyclooctylpyrimidine
CID 80602161
4,6-dichloro-2-cyclohexyl-5-fluoropyrimidine
CID 80550143
4,6-dichloro-5-cyclopentyl-2-(3-methylcyclopentyl)pyrimidine
CID 112569446
2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine
CID 146635331
4,6-dichloro-2-cyclohexyl-5-phenylpyrimidine
CID 65429518
4,6-dichloro-5-cyclohexyltriazine
CID 154164394
4,6-dichloro-2-cycloundecylpyrimidine
CID 123163685
5-bromo-4-chloro-2-cyclooctylpyrimidine
CID 80603225
4,6-dichloro-2-cyclooctyl-5-propylpyrimidine
CID 80602250

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine?
The IUPAC name of 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine (CID 115926469) is 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine is Clc1nc(C2CCCCCC2)nc(Cl)c1C1CCCC1.
What is the InChIKey of 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine?
The InChIKey is GTHWGBTZKUUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c17-14-13(11-7-5-6-8-11)15(18)20-16(19-14)12-9-3-1-2-4-10-12/h11-12H,1-10H2.
What are the key properties of 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine?
4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine has a molecular weight of 313.27 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine is sourced from PubChem (CID 115926469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).