(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C20H23N5O — CID 936119

IUPAC(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc([C@H]2C[C@@H](c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C20H23N5O/c1-3-26-16-9-7-14(8-10-16)17-12-18(15-6-4-5-13(2)11-15)25-20(22-17)23-19(21)24-25/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)/t17-,18+/m1/s1
InChIKeyKONGIACDDMCELK-MSOLQXFVSA-N
MW349.44 g/mol
LogP3.71
Rot. Bonds4

About (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 936119) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID936119
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccc([C@H]2C[C@@H](c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIInChI=1S/C20H23N5O/c1-3-26-16-9-7-14(8-10-16)17-12-18(15-6-4-5-13(2)11-15)25-20(22-17)23-19(21)24-25/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)/t17-,18+/m1/s1
InChIKeyKONGIACDDMCELK-MSOLQXFVSA-N
XLogP3.71
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 933915
(5R,7S)-5-(4-ethoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 931814
(5S,7S)-5-(4-fluorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937763
(5R,7S)-5-(2-chlorophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682894
(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
5,7-bis(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3823657
(5R,7S)-5-(4-fluorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937466
(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682867
(5R,7S)-5-(4-chlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682874
7-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154586
(5S,7S)-7-(3-bromophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682901
(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937229

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 936119) is (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCOc1ccc([C@H]2C[C@@H](c3cccc(C)c3)n3nc(N)nc3N2)cc1.
What is the InChIKey of (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is KONGIACDDMCELK-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-26-16-9-7-14(8-10-16)17-12-18(15-6-4-5-13(2)11-15)25-20(22-17)23-19(21)24-25/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)/t17-,18+/m1/s1.
What are the key properties of (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 349.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-ethoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 936119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).