4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol

C17H19ClN2O — CID 135981160

IUPAC4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
SMILESCc1cc(-c2nc(Cl)c3c(n2)CCCCC3)cc(C)c1O
InChIInChI=1S/C17H19ClN2O/c1-10-8-12(9-11(2)15(10)21)17-19-14-7-5-3-4-6-13(14)16(18)20-17/h8-9,21H,3-7H2,1-2H3
InChIKeyVRRCBKQQFLBLNL-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.39
Rot. Bonds1

About 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol

4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol (PubChem CID 135981160) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
PubChem CID135981160
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
SMILESCc1cc(-c2nc(Cl)c3c(n2)CCCCC3)cc(C)c1O
InChIInChI=1S/C17H19ClN2O/c1-10-8-12(9-11(2)15(10)21)17-19-14-7-5-3-4-6-13(14)16(18)20-17/h8-9,21H,3-7H2,1-2H3
InChIKeyVRRCBKQQFLBLNL-UHFFFAOYSA-N
XLogP4.39
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol?
The IUPAC name of 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol (CID 135981160) is 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol.
What is the SMILES notation for 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol?
The canonical SMILES for 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol is Cc1cc(-c2nc(Cl)c3c(n2)CCCCC3)cc(C)c1O.
What is the InChIKey of 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol?
The InChIKey is VRRCBKQQFLBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-10-8-12(9-11(2)15(10)21)17-19-14-7-5-3-4-6-13(14)16(18)20-17/h8-9,21H,3-7H2,1-2H3.
What are the key properties of 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol?
4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol has a molecular weight of 302.81 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol is sourced from PubChem (CID 135981160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).