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

C19H19Cl2N5O — CID 1293119

IUPAC(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21
InChIInChI=1S/C19H19Cl2N5O/c1-2-27-17-6-4-3-5-12(17)16-10-15(11-7-8-13(20)14(21)9-11)23-19-24-18(22)25-26(16)19/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m0/s1
InChIKeyXHZATTDHMYHBDY-JKSUJKDBSA-N
MW404.30 g/mol
LogP4.71
Rot. Bonds4

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

(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 1293119) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID1293119
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21
InChIInChI=1S/C19H19Cl2N5O/c1-2-27-17-6-4-3-5-12(17)16-10-15(11-7-8-13(20)14(21)9-11)23-19-24-18(22)25-26(16)19/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m0/s1
InChIKeyXHZATTDHMYHBDY-JKSUJKDBSA-N
XLogP4.71
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (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) is (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is CCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21.
What is the InChIKey of (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is XHZATTDHMYHBDY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-2-27-17-6-4-3-5-12(17)16-10-15(11-7-8-13(20)14(21)9-11)23-19-24-18(22)25-26(16)19/h3-9,15-16H,2,10H2,1H3,(H3,22,23,24,25)/t15-,16+/m0/s1.
What are the key properties of (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 404.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(3,4-dichlorophenyl)-7-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 1293119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).