2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine

C11H13BrN2 — CID 126982340

IUPAC2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
SMILESBrc1ccc(CC2=NCCCN2)cc1
InChIInChI=1S/C11H13BrN2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)
InChIKeyYGFMBVVFVLWADF-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.38
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine

2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 126982340) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID126982340
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
SMILESBrc1ccc(CC2=NCCCN2)cc1
InChIInChI=1S/C11H13BrN2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)
InChIKeyYGFMBVVFVLWADF-UHFFFAOYSA-N
XLogP2.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine (CID 126982340) is 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine is Brc1ccc(CC2=NCCCN2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YGFMBVVFVLWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14).
What are the key properties of 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine?
2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 253.14 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 126982340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).