(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C25H20Cl2N4O — CID 178162653

IUPAC(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@H](c3cc(Cl)ccc3Cl)n3nc(-c4ccc(C)cc4)nc3N2)cc1
InChIInChI=1S/C25H20Cl2N4O/c1-15-3-5-17(6-4-15)24-29-25-28-22(16-7-10-19(32-2)11-8-16)14-23(31(25)30-24)20-13-18(26)9-12-21(20)27/h3-14,23H,1-2H3,(H,28,29,30)/t23-/m1/s1
InChIKeyBKHNHQGCICFMTJ-HSZRJFAPSA-N
MW463.37 g/mol
LogP6.62
Rot. Bonds4

About (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 178162653) has the molecular formula C25H20Cl2N4O and a molecular weight of 463.37 g/mol. Its IUPAC name is (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID178162653
Molecular FormulaC25H20Cl2N4O
Molecular Weight463.37 g/mol
Exact Mass462.10
IUPAC Name(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=C[C@H](c3cc(Cl)ccc3Cl)n3nc(-c4ccc(C)cc4)nc3N2)cc1
InChIInChI=1S/C25H20Cl2N4O/c1-15-3-5-17(6-4-15)24-29-25-28-22(16-7-10-19(32-2)11-8-16)14-23(31(25)30-24)20-13-18(26)9-12-21(20)27/h3-14,23H,1-2H3,(H,28,29,30)/t23-/m1/s1
InChIKeyBKHNHQGCICFMTJ-HSZRJFAPSA-N
XLogP6.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
5-(4-bromophenyl)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3752183
7-(2,4-dimethylphenyl)-2-phenyl-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135781206
(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136878366
(7S)-7-(2,4-dichlorophenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904867
(7S)-5-(4-chlorophenyl)-7-(2-ethoxyphenyl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136748809
methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 178162633
N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 136745572
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
(7S)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1109719
7-(2-chlorophenyl)-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4086047
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 178162653) is (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=C[C@H](c3cc(Cl)ccc3Cl)n3nc(-c4ccc(C)cc4)nc3N2)cc1.
What is the InChIKey of (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BKHNHQGCICFMTJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20Cl2N4O/c1-15-3-5-17(6-4-15)24-29-25-28-22(16-7-10-19(32-2)11-8-16)14-23(31(25)30-24)20-13-18(26)9-12-21(20)27/h3-14,23H,1-2H3,(H,28,29,30)/t23-/m1/s1.
What are the key properties of (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 463.37 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 178162653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).