2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine

C21H25BrN2O — CID 143153078

IUPAC2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOCc1ccc(Br)cc1CC(C)c1ccccc1C1=NCCCN1
InChIInChI=1S/C21H25BrN2O/c1-15(12-17-13-18(22)9-8-16(17)14-25-2)19-6-3-4-7-20(19)21-23-10-5-11-24-21/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,23,24)
InChIKeyHXKXPDJCZCAGCU-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 143153078) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID143153078
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOCc1ccc(Br)cc1CC(C)c1ccccc1C1=NCCCN1
InChIInChI=1S/C21H25BrN2O/c1-15(12-17-13-18(22)9-8-16(17)14-25-2)19-6-3-4-7-20(19)21-23-10-5-11-24-21/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,23,24)
InChIKeyHXKXPDJCZCAGCU-UHFFFAOYSA-N
XLogP4.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine;molecular hydrogen
CID 142160816
2-[2-(methoxymethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 82241061
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
CID 69236011
N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 20628576
(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
CID 22744812
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
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
2-[2-(cyclopentyloxymethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82245681
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
CID 22744721

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 143153078) is 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine is COCc1ccc(Br)cc1CC(C)c1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is HXKXPDJCZCAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-15(12-17-13-18(22)9-8-16(17)14-25-2)19-6-3-4-7-20(19)21-23-10-5-11-24-21/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 401.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 143153078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).