N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C22H23BrN4S — CID 145045163

IUPACN-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCCN4)cc3Br)n2)cc1
InChIInChI=1S/C22H23BrN4S/c1-14-4-6-16(7-5-14)20-13-28-21(26-20)11-17-10-15(2)19(12-18(17)23)27-22-24-8-3-9-25-22/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H2,24,25,27)
InChIKeyGIQIJIRIGRJXEH-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.54
Rot. Bonds4

About N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045163) has the molecular formula C22H23BrN4S and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045163
Molecular FormulaC22H23BrN4S
Molecular Weight455.43 g/mol
Exact Mass454.08
IUPAC NameN-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCCN4)cc3Br)n2)cc1
InChIInChI=1S/C22H23BrN4S/c1-14-4-6-16(7-5-14)20-13-28-21(26-20)11-17-10-15(2)19(12-18(17)23)27-22-24-8-3-9-25-22/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H2,24,25,27)
InChIKeyGIQIJIRIGRJXEH-UHFFFAOYSA-N
XLogP5.54
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045163) is N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1ccc(-c2csc(Cc3cc(C)c(NC4=NCCCN4)cc3Br)n2)cc1.
What is the InChIKey of N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is GIQIJIRIGRJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4S/c1-14-4-6-16(7-5-14)20-13-28-21(26-20)11-17-10-15(2)19(12-18(17)23)27-22-24-8-3-9-25-22/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H2,24,25,27).
What are the key properties of N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 455.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-methyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).