[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C19H19Cl2N7O — CID 122191739

IUPAC[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H19Cl2N7O/c1-13-6-9-26(17-15(20)12-22-19(21)25-17)10-11-27(13)18(29)14-4-2-3-5-16(14)28-23-7-8-24-28/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1
InChIKeyAZEODJNKUCFQHD-CYBMUJFWSA-N
MW432.32 g/mol
LogP3.11
Rot. Bonds3

About [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191739) has the molecular formula C19H19Cl2N7O and a molecular weight of 432.32 g/mol. Its IUPAC name is [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122191739
Molecular FormulaC19H19Cl2N7O
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H19Cl2N7O/c1-13-6-9-26(17-15(20)12-22-19(21)25-17)10-11-27(13)18(29)14-4-2-3-5-16(14)28-23-7-8-24-28/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1
InChIKeyAZEODJNKUCFQHD-CYBMUJFWSA-N
XLogP3.11
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122191739) is [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AZEODJNKUCFQHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19Cl2N7O/c1-13-6-9-26(17-15(20)12-22-19(21)25-17)10-11-27(13)18(29)14-4-2-3-5-16(14)28-23-7-8-24-28/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1.
What are the key properties of [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 432.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(2,5-dichloropyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).