N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C15H20BrN3 — CID 110918030

IUPACN-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESBrc1ccc(C2(CNC3=NCCCN3)CCC2)cc1
InChIInChI=1S/C15H20BrN3/c16-13-5-3-12(4-6-13)15(7-1-8-15)11-19-14-17-9-2-10-18-14/h3-6H,1-2,7-11H2,(H2,17,18,19)
InChIKeyPTEBTMNFLIGTJM-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.81
Rot. Bonds3

About N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110918030) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110918030
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESBrc1ccc(C2(CNC3=NCCCN3)CCC2)cc1
InChIInChI=1S/C15H20BrN3/c16-13-5-3-12(4-6-13)15(7-1-8-15)11-19-14-17-9-2-10-18-14/h3-6H,1-2,7-11H2,(H2,17,18,19)
InChIKeyPTEBTMNFLIGTJM-UHFFFAOYSA-N
XLogP2.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110918030) is N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Brc1ccc(C2(CNC3=NCCCN3)CCC2)cc1.
What is the InChIKey of N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is PTEBTMNFLIGTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c16-13-5-3-12(4-6-13)15(7-1-8-15)11-19-14-17-9-2-10-18-14/h3-6H,1-2,7-11H2,(H2,17,18,19).
What are the key properties of N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 322.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)cyclobutyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110918030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).