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

C16H18FN3 — CID 107384794

IUPAC2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCc1ccc(-c2ncc3c(n2)CCCCC3N)cc1F
InChIInChI=1S/C16H18FN3/c1-10-6-7-11(8-13(10)17)16-19-9-12-14(18)4-2-3-5-15(12)20-16/h6-9,14H,2-5,18H2,1H3
InChIKeyZJALBTXPHYCVIL-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.32
Rot. Bonds1

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

2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107384794) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107384794
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCc1ccc(-c2ncc3c(n2)CCCCC3N)cc1F
InChIInChI=1S/C16H18FN3/c1-10-6-7-11(8-13(10)17)16-19-9-12-14(18)4-2-3-5-15(12)20-16/h6-9,14H,2-5,18H2,1H3
InChIKeyZJALBTXPHYCVIL-UHFFFAOYSA-N
XLogP3.32
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107384986
2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008870
2-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107384948
2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008871
2-(3-bromophenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62007896
2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008088
2-(3-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-amine
CID 83861843
2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107915386
2-(2-methoxy-4-methylphenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 106792974
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405762
4-chloro-2-(3-fluoro-4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61382076
2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-amine
CID 83861841

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107384794) is 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is Cc1ccc(-c2ncc3c(n2)CCCCC3N)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is ZJALBTXPHYCVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-10-6-7-11(8-13(10)17)16-19-9-12-14(18)4-2-3-5-15(12)20-16/h6-9,14H,2-5,18H2,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 271.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107384794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).