N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C12H16BrN3O — CID 119112857

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(Br)c(CNC2=NCCCN2)c1
InChIInChI=1S/C12H16BrN3O/c1-17-10-3-4-11(13)9(7-10)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16)
InChIKeySSQHASWYSGMURL-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.90
Rot. Bonds3

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

N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 119112857) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID119112857
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(Br)c(CNC2=NCCCN2)c1
InChIInChI=1S/C12H16BrN3O/c1-17-10-3-4-11(13)9(7-10)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16)
InChIKeySSQHASWYSGMURL-UHFFFAOYSA-N
XLogP1.90
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950
N-[(2-bromo-5-methoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120970233
N-[(2-bromo-5-methoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970232
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110936875
N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110029303
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918334

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 119112857) is N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1ccc(Br)c(CNC2=NCCCN2)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is SSQHASWYSGMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-17-10-3-4-11(13)9(7-10)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16).
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 298.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 119112857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).