(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H20F2N4O2 — CID 136715254

IUPAC(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc([C@H]2C=C(c3cccc(C)c3)Nc3ncnn32)ccc1OC(F)F
InChIInChI=1S/C21H20F2N4O2/c1-3-28-19-10-15(7-8-18(19)29-20(22)23)17-11-16(14-6-4-5-13(2)9-14)26-21-24-12-25-27(17)21/h4-12,17,20H,3H2,1-2H3,(H,24,25,26)/t17-/m1/s1
InChIKeyRYZBYDZYRYENFK-QGZVFWFLSA-N
MW398.41 g/mol
LogP4.64
Rot. Bonds6

About (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136715254) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136715254
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc([C@H]2C=C(c3cccc(C)c3)Nc3ncnn32)ccc1OC(F)F
InChIInChI=1S/C21H20F2N4O2/c1-3-28-19-10-15(7-8-18(19)29-20(22)23)17-11-16(14-6-4-5-13(2)9-14)26-21-24-12-25-27(17)21/h4-12,17,20H,3H2,1-2H3,(H,24,25,26)/t17-/m1/s1
InChIKeyRYZBYDZYRYENFK-QGZVFWFLSA-N
XLogP4.64
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668026
(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736497
2-ethoxy-4-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136678633
(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879910
5-[4-(difluoromethoxy)phenyl]-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4639198
(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1051195
(7R)-5-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852419
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814
(7R)-5,7-bis[4-(difluoromethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137052674
(7R)-7-[2-(difluoromethoxy)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904834
5-(3-methoxyphenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3761227
7-(4-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537933

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136715254) is (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1cc([C@H]2C=C(c3cccc(C)c3)Nc3ncnn32)ccc1OC(F)F.
What is the InChIKey of (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RYZBYDZYRYENFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-3-28-19-10-15(7-8-18(19)29-20(22)23)17-11-16(14-6-4-5-13(2)9-14)26-21-24-12-25-27(17)21/h4-12,17,20H,3H2,1-2H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 398.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136715254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).