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

C16H18BrN3 — CID 63351504

IUPAC2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(Cc2cccc(Br)c2)nc2c1CCCCC2
InChIInChI=1S/C16H18BrN3/c17-12-6-4-5-11(9-12)10-15-19-14-8-3-1-2-7-13(14)16(18)20-15/h4-6,9H,1-3,7-8,10H2,(H2,18,19,20)
InChIKeyRMTQKRRJQOXOSH-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.68
Rot. Bonds2

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

2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 63351504) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID63351504
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(Cc2cccc(Br)c2)nc2c1CCCCC2
InChIInChI=1S/C16H18BrN3/c17-12-6-4-5-11(9-12)10-15-19-14-8-3-1-2-7-13(14)16(18)20-15/h4-6,9H,1-3,7-8,10H2,(H2,18,19,20)
InChIKeyRMTQKRRJQOXOSH-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 63351504) is 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Nc1nc(Cc2cccc(Br)c2)nc2c1CCCCC2.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is RMTQKRRJQOXOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-12-6-4-5-11(9-12)10-15-19-14-8-3-1-2-7-13(14)16(18)20-15/h4-6,9H,1-3,7-8,10H2,(H2,18,19,20).
What are the key properties of 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 332.25 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 63351504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).