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

C17H19ClN2 — CID 63405558

IUPAC4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1cc(C)cc(-c2nc(Cl)c3c(n2)CCCCC3)c1
InChIInChI=1S/C17H19ClN2/c1-11-8-12(2)10-13(9-11)17-19-15-7-5-3-4-6-14(15)16(18)20-17/h8-10H,3-7H2,1-2H3
InChIKeyVHNGYGKUBOAXCG-UHFFFAOYSA-N
MW286.81 g/mol
LogP4.68
Rot. Bonds1

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

4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63405558) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63405558
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCc1cc(C)cc(-c2nc(Cl)c3c(n2)CCCCC3)c1
InChIInChI=1S/C17H19ClN2/c1-11-8-12(2)10-13(9-11)17-19-15-7-5-3-4-6-14(15)16(18)20-17/h8-10H,3-7H2,1-2H3
InChIKeyVHNGYGKUBOAXCG-UHFFFAOYSA-N
XLogP4.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)-2,6-dimethylphenol
CID 135981160
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405762
4-chloro-2-(3,4-dichlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405249
4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405761
4-chloro-2-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydroquinazoline
CID 63840648
2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405639
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382076
4-chloro-2-(3-chloro-5-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 114453916
4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 19744207
4-chloro-2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline
CID 63093485
4-chloro-2-pyrimidin-2-yl-5,6,7,8-tetrahydroquinazoline
CID 61382244
4-chloro-2-(3-propan-2-yloxyphenyl)-5,6,7,8-tetrahydroquinazoline
CID 61382194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63405558) is 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Cc1cc(C)cc(-c2nc(Cl)c3c(n2)CCCCC3)c1.
What is the InChIKey of 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is VHNGYGKUBOAXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-11-8-12(2)10-13(9-11)17-19-15-7-5-3-4-6-14(15)16(18)20-17/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 286.81 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63405558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).