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

C17H14Cl2FN5 — CID 135777687

IUPAC(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C17H14Cl2FN5/c18-11-2-1-3-12(19)15(11)14-8-13(9-4-6-10(20)7-5-9)22-17-23-16(21)24-25(14)17/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14-/m1/s1
InChIKeyDZXYYDMFBBWPNL-ZIAGYGMSSA-N
MW378.24 g/mol
LogP4.45
Rot. Bonds2

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

(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 135777687) has the molecular formula C17H14Cl2FN5 and a molecular weight of 378.24 g/mol. Its IUPAC name is (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID135777687
Molecular FormulaC17H14Cl2FN5
Molecular Weight378.24 g/mol
Exact Mass377.06
IUPAC Name(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C17H14Cl2FN5/c18-11-2-1-3-12(19)15(11)14-8-13(9-4-6-10(20)7-5-9)22-17-23-16(21)24-25(14)17/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14-/m1/s1
InChIKeyDZXYYDMFBBWPNL-ZIAGYGMSSA-N
XLogP4.45
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 135777687) is (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Nc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is DZXYYDMFBBWPNL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H14Cl2FN5/c18-11-2-1-3-12(19)15(11)14-8-13(9-4-6-10(20)7-5-9)22-17-23-16(21)24-25(14)17/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14-/m1/s1.
What are the key properties of (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
(5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 378.24 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 135777687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).