[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

C21H20Cl2N6O2 — CID 134279227

IUPAC[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ncc(Cl)c(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)[C@H](C)CO2)n1
InChIInChI=1S/C21H20Cl2N6O2/c1-13-12-31-29(20-18(23)11-26-14(2)27-20)9-8-28(13)21(30)17-10-15(22)4-5-16(17)19-24-6-3-7-25-19/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyPZLOAFUBIAOZOH-CYBMUJFWSA-N
MW459.34 g/mol
LogP3.83
Rot. Bonds3

About [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone

[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 134279227) has the molecular formula C21H20Cl2N6O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID134279227
Molecular FormulaC21H20Cl2N6O2
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC Name[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ncc(Cl)c(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)[C@H](C)CO2)n1
InChIInChI=1S/C21H20Cl2N6O2/c1-13-12-31-29(20-18(23)11-26-14(2)27-20)9-8-28(13)21(30)17-10-15(22)4-5-16(17)19-24-6-3-7-25-19/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyPZLOAFUBIAOZOH-CYBMUJFWSA-N
XLogP3.83
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone (CID 134279227) is [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is Cc1ncc(Cl)c(N2CCN(C(=O)c3cc(Cl)ccc3-c3ncccn3)[C@H](C)CO2)n1.
What is the InChIKey of [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is PZLOAFUBIAOZOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20Cl2N6O2/c1-13-12-31-29(20-18(23)11-26-14(2)27-20)9-8-28(13)21(30)17-10-15(22)4-5-16(17)19-24-6-3-7-25-19/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone?
[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 459.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 134279227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).