1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane

C12H17Cl2N3 — CID 79633042

IUPAC1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C12H17Cl2N3/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3
InChIKeyYXNPUXLZVYNLRC-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.80
Rot. Bonds1

About 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane

1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane (PubChem CID 79633042) has the molecular formula C12H17Cl2N3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane.

Molecular Properties

Compound Name1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
PubChem CID79633042
Molecular FormulaC12H17Cl2N3
Molecular Weight274.19 g/mol
Exact Mass273.08
IUPAC Name1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C12H17Cl2N3/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3
InChIKeyYXNPUXLZVYNLRC-UHFFFAOYSA-N
XLogP3.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane?
The IUPAC name of 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane (CID 79633042) is 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane.
What is the SMILES notation for 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane?
The canonical SMILES for 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane is CC1(C)CCCN(c2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane?
The InChIKey is YXNPUXLZVYNLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3/c1-12(2)4-3-6-17(7-5-12)10-9(13)8-15-11(14)16-10/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane?
1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane has a molecular weight of 274.19 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloropyrimidin-4-yl)-4,4-dimethylazepane is sourced from PubChem (CID 79633042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).