2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid

C20H23BrN2O3S — CID 69236011

IUPAC2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
SMILESCOc1ccc(Br)cc1CSCc1ccccc1C1=NCCCN1.O=CO
InChIInChI=1S/C19H21BrN2OS.CH2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;2-1-3/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyZCXRSKPIMVKLAJ-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid

2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid (PubChem CID 69236011) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
PubChem CID69236011
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
SMILESCOc1ccc(Br)cc1CSCc1ccccc1C1=NCCCN1.O=CO
InChIInChI=1S/C19H21BrN2OS.CH2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;2-1-3/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyZCXRSKPIMVKLAJ-UHFFFAOYSA-N
XLogP4.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
CID 22744721
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
2-[2-[2-(2,5-dimethoxyphenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
CID 11536881
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine;molecular hydrogen
CID 142160816
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
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid?
The IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid (CID 69236011) is 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid.
What is the SMILES notation for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid?
The canonical SMILES for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid is COc1ccc(Br)cc1CSCc1ccccc1C1=NCCCN1.O=CO.
What is the InChIKey of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid?
The InChIKey is ZCXRSKPIMVKLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS.CH2O2/c1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;2-1-3/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);1H,(H,2,3).
What are the key properties of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid?
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid has a molecular weight of 451.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid is sourced from PubChem (CID 69236011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).