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

C17H20BrN3 — CID 107915386

IUPAC2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCCCc2nc(-c3ccc(C)c(Br)c3)ncc21
InChIInChI=1S/C17H20BrN3/c1-11-7-8-12(9-14(11)18)17-20-10-13-15(19-2)5-3-4-6-16(13)21-17/h7-10,15,19H,3-6H2,1-2H3
InChIKeyBSMNCFNNTRUGNT-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.20
Rot. Bonds2

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

2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107915386) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107915386
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCCCc2nc(-c3ccc(C)c(Br)c3)ncc21
InChIInChI=1S/C17H20BrN3/c1-11-7-8-12(9-14(11)18)17-20-10-13-15(19-2)5-3-4-6-16(13)21-17/h7-10,15,19H,3-6H2,1-2H3
InChIKeyBSMNCFNNTRUGNT-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107915386) is 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CNC1CCCCc2nc(-c3ccc(C)c(Br)c3)ncc21.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is BSMNCFNNTRUGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-11-7-8-12(9-14(11)18)17-20-10-13-15(19-2)5-3-4-6-16(13)21-17/h7-10,15,19H,3-6H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 346.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107915386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).