2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C15H14BrClN2 — CID 63405639

IUPAC2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(-c2ccc(Br)cc2)nc2c1CCCCC2
InChIInChI=1S/C15H14BrClN2/c16-11-8-6-10(7-9-11)15-18-13-5-3-1-2-4-12(13)14(17)19-15/h6-9H,1-5H2
InChIKeyOSHSEKZVXPOYNE-UHFFFAOYSA-N
MW337.65 g/mol
LogP4.83
Rot. Bonds1

About 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63405639) has the molecular formula C15H14BrClN2 and a molecular weight of 337.65 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63405639
Molecular FormulaC15H14BrClN2
Molecular Weight337.65 g/mol
Exact Mass336.00
IUPAC Name2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(-c2ccc(Br)cc2)nc2c1CCCCC2
InChIInChI=1S/C15H14BrClN2/c16-11-8-6-10(7-9-11)15-18-13-5-3-1-2-4-12(13)14(17)19-15/h6-9H,1-5H2
InChIKeyOSHSEKZVXPOYNE-UHFFFAOYSA-N
XLogP4.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.65
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(3,4-dichlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405249
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405762
4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405558
4-chloro-2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline
CID 63093485
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382076
2-(4-bromo-2-methylphenyl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 103083572
4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
CID 135981160
4-chloro-2-pyrimidin-2-yl-5,6,7,8-tetrahydroquinazoline
CID 61382244
2-(4-bromophenyl)-4,6-dichloro-5-methylpyrimidine
CID 63613484
2-(3-bromothiophen-2-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 115380805
4-chloro-2-(2,5-dichlorophenyl)-5,6,7,8-tetrahydroquinazoline
CID 114076229
[2-(3-bromo-4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]hydrazine
CID 115568369

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63405639) is 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1nc(-c2ccc(Br)cc2)nc2c1CCCCC2.
What is the InChIKey of 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is OSHSEKZVXPOYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2/c16-11-8-6-10(7-9-11)15-18-13-5-3-1-2-4-12(13)14(17)19-15/h6-9H,1-5H2.
What are the key properties of 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 337.65 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63405639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).