N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline

C18H20BrN3 — CID 20628576

IUPACN-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
SMILESCc1ccc(Br)cc1CNc1ccccc1C1=NCCCN1
InChIInChI=1S/C18H20BrN3/c1-13-7-8-15(19)11-14(13)12-22-17-6-3-2-5-16(17)18-20-9-4-10-21-18/h2-3,5-8,11,22H,4,9-10,12H2,1H3,(H,20,21)
InChIKeyIOMNJFMGCUPYLM-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.11
Rot. Bonds4

About N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline

N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline (PubChem CID 20628576) has the molecular formula C18H20BrN3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
PubChem CID20628576
Molecular FormulaC18H20BrN3
Molecular Weight358.28 g/mol
Exact Mass357.08
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
SMILESCc1ccc(Br)cc1CNc1ccccc1C1=NCCCN1
InChIInChI=1S/C18H20BrN3/c1-13-7-8-15(19)11-14(13)12-22-17-6-3-2-5-16(17)18-20-9-4-10-21-18/h2-3,5-8,11,22H,4,9-10,12H2,1H3,(H,20,21)
InChIKeyIOMNJFMGCUPYLM-UHFFFAOYSA-N
XLogP4.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 143153215
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628409
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628407
3-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]propanoic acid
CID 82244461
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078
2-(4-bromo-2-methylphenyl)-4,5-dihydro-1H-imidazole
CID 58041828
N-(2-methoxyphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82249227
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]phenol
CID 82247068
2-[2-[(4-bromophenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252851
2-(5-fluoro-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 126982364
2-(4,5-dihydro-1H-imidazol-2-yl)-N-propan-2-ylaniline
CID 82241350

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline (CID 20628576) is N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline is Cc1ccc(Br)cc1CNc1ccccc1C1=NCCCN1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
The InChIKey is IOMNJFMGCUPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3/c1-13-7-8-15(19)11-14(13)12-22-17-6-3-2-5-16(17)18-20-9-4-10-21-18/h2-3,5-8,11,22H,4,9-10,12H2,1H3,(H,20,21).
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline?
N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline has a molecular weight of 358.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline is sourced from PubChem (CID 20628576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).