(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C19H19Cl2N5O2 — CID 1085818

IUPAC(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1OC
InChIInChI=1S/C19H19Cl2N5O2/c1-27-16-6-4-11(8-17(16)28-2)15-9-14(10-3-5-12(20)13(21)7-10)23-19-24-18(22)25-26(15)19/h3-8,14-15H,9H2,1-2H3,(H3,22,23,24,25)/t14-,15-/m1/s1
InChIKeyAZOHHCFABHHULM-HUUCEWRRSA-N
MW420.30 g/mol
LogP4.33
Rot. Bonds4

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

(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 1085818) has the molecular formula C19H19Cl2N5O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID1085818
Molecular FormulaC19H19Cl2N5O2
Molecular Weight420.30 g/mol
Exact Mass419.09
IUPAC Name(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1OC
InChIInChI=1S/C19H19Cl2N5O2/c1-27-16-6-4-11(8-17(16)28-2)15-9-14(10-3-5-12(20)13(21)7-10)23-19-24-18(22)25-26(15)19/h3-8,14-15H,9H2,1-2H3,(H3,22,23,24,25)/t14-,15-/m1/s1
InChIKeyAZOHHCFABHHULM-HUUCEWRRSA-N
XLogP4.33
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Related Compounds

5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154584
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,7R)-5-(2,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1085812
(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,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
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-chlorophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682874
(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,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,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 135682881
(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,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,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 1085818) is (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3nc(N)nn32)cc1OC.
What is the InChIKey of (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is AZOHHCFABHHULM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H19Cl2N5O2/c1-27-16-6-4-11(8-17(16)28-2)15-9-14(10-3-5-12(20)13(21)7-10)23-19-24-18(22)25-26(15)19/h3-8,14-15H,9H2,1-2H3,(H3,22,23,24,25)/t14-,15-/m1/s1.
What are the key properties of (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 420.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(3,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 1085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).