4-chloro-6-cycloheptyloxy-2-phenylpyrimidine

C17H19ClN2O — CID 115914559

IUPAC4-chloro-6-cycloheptyloxy-2-phenylpyrimidine
SMILESClc1cc(OC2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H19ClN2O/c18-15-12-16(21-14-10-6-1-2-7-11-14)20-17(19-15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,1-2,6-7,10-11H2
InChIKeyLKIFUIBKPWICGM-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.90
Rot. Bonds3

About 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine

4-chloro-6-cycloheptyloxy-2-phenylpyrimidine (PubChem CID 115914559) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-cycloheptyloxy-2-phenylpyrimidine
PubChem CID115914559
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name4-chloro-6-cycloheptyloxy-2-phenylpyrimidine
SMILESClc1cc(OC2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C17H19ClN2O/c18-15-12-16(21-14-10-6-1-2-7-11-14)20-17(19-15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,1-2,6-7,10-11H2
InChIKeyLKIFUIBKPWICGM-UHFFFAOYSA-N
XLogP4.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine?
The IUPAC name of 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine (CID 115914559) is 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine.
What is the SMILES notation for 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine?
The canonical SMILES for 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine is Clc1cc(OC2CCCCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine?
The InChIKey is LKIFUIBKPWICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-15-12-16(21-14-10-6-1-2-7-11-14)20-17(19-15)13-8-4-3-5-9-13/h3-5,8-9,12,14H,1-2,6-7,10-11H2.
What are the key properties of 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine?
4-chloro-6-cycloheptyloxy-2-phenylpyrimidine has a molecular weight of 302.80 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cycloheptyloxy-2-phenylpyrimidine is sourced from PubChem (CID 115914559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).