7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H18BrN5O2 — CID 135660269

IUPAC7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(O)c(Br)c2)n2ncnc2N1
InChIInChI=1S/C20H18BrN5O2/c1-11-4-3-5-14(8-11)25-19(28)17-12(2)24-20-22-10-23-26(20)18(17)13-6-7-16(27)15(21)9-13/h3-10,18,27H,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyJFOHVCASNOQIRB-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.98
Rot. Bonds3

About 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660269) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660269
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(O)c(Br)c2)n2ncnc2N1
InChIInChI=1S/C20H18BrN5O2/c1-11-4-3-5-14(8-11)25-19(28)17-12(2)24-20-22-10-23-26(20)18(17)13-6-7-16(27)15(21)9-13/h3-10,18,27H,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyJFOHVCASNOQIRB-UHFFFAOYSA-N
XLogP3.98
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-tert-butylphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660787
5-methyl-N-(3-methylphenyl)-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662554
7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661100
7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662194
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1187697
7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661760
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824443
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
(7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712997

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660269) is 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(O)c(Br)c2)n2ncnc2N1.
What is the InChIKey of 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JFOHVCASNOQIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-11-4-3-5-14(8-11)25-19(28)17-12(2)24-20-22-10-23-26(20)18(17)13-6-7-16(27)15(21)9-13/h3-10,18,27H,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).