4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C16H16ClFN2 — CID 63405762

IUPAC4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1ccc(-c2nc(Cl)c3c(n2)CCCCC3)cc1F
InChIInChI=1S/C16H16ClFN2/c1-10-7-8-11(9-13(10)18)16-19-14-6-4-2-3-5-12(14)15(17)20-16/h7-9H,2-6H2,1H3
InChIKeyGZMQWGWWGFOWMC-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.51
Rot. Bonds1

About 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63405762) has the molecular formula C16H16ClFN2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63405762
Molecular FormulaC16H16ClFN2
Molecular Weight290.77 g/mol
Exact Mass290.10
IUPAC Name4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1ccc(-c2nc(Cl)c3c(n2)CCCCC3)cc1F
InChIInChI=1S/C16H16ClFN2/c1-10-7-8-11(9-13(10)18)16-19-14-6-4-2-3-5-12(14)15(17)20-16/h7-9H,2-6H2,1H3
InChIKeyGZMQWGWWGFOWMC-UHFFFAOYSA-N
XLogP4.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(3-fluoro-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382076
4-chloro-2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline
CID 63093485
4-chloro-2-(3,4-dichlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405249
4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405558
2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405639
4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
CID 135981160
4-chloro-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62387415
4-chloro-2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 114453916
4-chloro-6-fluoro-2-(3-fluoro-4-methylphenyl)quinazoline
CID 63084490
4-chloro-2-(3-fluoro-4-methylphenyl)-6,8-dimethylquinazoline
CID 114590368
[2-(4-fluoro-3-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]hydrazine
CID 63481875
2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107384794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63405762) is 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Cc1ccc(-c2nc(Cl)c3c(n2)CCCCC3)cc1F.
What is the InChIKey of 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is GZMQWGWWGFOWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2/c1-10-7-8-11(9-13(10)18)16-19-14-6-4-2-3-5-12(14)15(17)20-16/h7-9H,2-6H2,1H3.
What are the key properties of 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 290.77 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63405762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).