(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C20H23N5O — CID 937113

IUPAC(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCc1ccc([C@H]2C[C@@H](c3ccccc3OC)n3nc(N)nc3N2)cc1
InChIInChI=1S/C20H23N5O/c1-3-13-8-10-14(11-9-13)16-12-17(15-6-4-5-7-18(15)26-2)25-20(22-16)23-19(21)24-25/h4-11,16-17H,3,12H2,1-2H3,(H3,21,22,23,24)/t16-,17+/m1/s1
InChIKeyPZZXIRBGXSTGKJ-SJORKVTESA-N
MW349.44 g/mol
LogP3.58
Rot. Bonds4

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

(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 937113) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID937113
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCc1ccc([C@H]2C[C@@H](c3ccccc3OC)n3nc(N)nc3N2)cc1
InChIInChI=1S/C20H23N5O/c1-3-13-8-10-14(11-9-13)16-12-17(15-6-4-5-7-18(15)26-2)25-20(22-16)23-19(21)24-25/h4-11,16-17H,3,12H2,1-2H3,(H3,21,22,23,24)/t16-,17+/m1/s1
InChIKeyPZZXIRBGXSTGKJ-SJORKVTESA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682881
7-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3711164
(5S,7R)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2006757
(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1293119
(5R,7R)-5-(4-fluorophenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937142
(5R,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682867
(5S,7S)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937186
(5R,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682859
(5S,7S)-7-(2-chloro-6-fluorophenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682860
(5R,7S)-7-(2,3-dimethoxyphenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136667701
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
(5S,7R)-7-(4-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 933915

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 937113) is (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-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-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCc1ccc([C@H]2C[C@@H](c3ccccc3OC)n3nc(N)nc3N2)cc1.
What is the InChIKey of (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is PZZXIRBGXSTGKJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-13-8-10-14(11-9-13)16-12-17(15-6-4-5-7-18(15)26-2)25-20(22-16)23-19(21)24-25/h4-11,16-17H,3,12H2,1-2H3,(H3,21,22,23,24)/t16-,17+/m1/s1.
What are the key properties of (5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7S)-5-(4-ethylphenyl)-7-(2-methoxyphenyl)-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 3.58, 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-ethylphenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).