6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane

C17H19BrN4 — CID 172893657

IUPAC6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ccnc(N2CC3CC(C2)N3Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H19BrN4/c1-12-6-7-19-17(20-12)21-10-15-8-16(11-21)22(15)9-13-2-4-14(18)5-3-13/h2-7,15-16H,8-11H2,1H3
InChIKeyPQYZHLHZDYUOIO-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.01
Rot. Bonds3

About 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane

6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172893657) has the molecular formula C17H19BrN4 and a molecular weight of 359.27 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172893657
Molecular FormulaC17H19BrN4
Molecular Weight359.27 g/mol
Exact Mass358.08
IUPAC Name6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1ccnc(N2CC3CC(C2)N3Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H19BrN4/c1-12-6-7-19-17(20-12)21-10-15-8-16(11-21)22(15)9-13-2-4-14(18)5-3-13/h2-7,15-16H,8-11H2,1H3
InChIKeyPQYZHLHZDYUOIO-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 172893657) is 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane is Cc1ccnc(N2CC3CC(C2)N3Cc2ccc(Br)cc2)n1.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PQYZHLHZDYUOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4/c1-12-6-7-19-17(20-12)21-10-15-8-16(11-21)22(15)9-13-2-4-14(18)5-3-13/h2-7,15-16H,8-11H2,1H3.
What are the key properties of 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 359.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).