2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

C16H18BrN3 — CID 107384927

IUPAC2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESNC1CCCCc2nc(Cc3ccccc3Br)ncc21
InChIInChI=1S/C16H18BrN3/c17-13-6-2-1-5-11(13)9-16-19-10-12-14(18)7-3-4-8-15(12)20-16/h1-2,5-6,10,14H,3-4,7-9,18H2
InChIKeyPXSMKLWRLZQRDX-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.56
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107384927) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107384927
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESNC1CCCCc2nc(Cc3ccccc3Br)ncc21
InChIInChI=1S/C16H18BrN3/c17-13-6-2-1-5-11(13)9-16-19-10-12-14(18)7-3-4-8-15(12)20-16/h1-2,5-6,10,14H,3-4,7-9,18H2
InChIKeyPXSMKLWRLZQRDX-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenylethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62009060
2-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107384959
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
CID 63023527
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)aniline
CID 82473451
2-N,2-N-diethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,5-diamine
CID 107384968
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008084
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 103476134
2-(3-bromophenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62007896
2-(2,2-dimethylcyclopropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107925606
2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008870
4-[(2-bromophenyl)methyl]-6-cyclohexyl-1,3,5-triazin-2-amine
CID 63868359
2-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107384948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107384927) is 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is NC1CCCCc2nc(Cc3ccccc3Br)ncc21.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is PXSMKLWRLZQRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-13-6-2-1-5-11(13)9-16-19-10-12-14(18)7-3-4-8-15(12)20-16/h1-2,5-6,10,14H,3-4,7-9,18H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 332.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).