1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane

C16H17ClIN3 — CID 66293119

IUPAC1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane
SMILESClc1nc(N2CCCCCC2)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H17ClIN3/c17-15-13(18)14(12-8-4-3-5-9-12)19-16(20-15)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyQDGZZYJBZNPGNY-UHFFFAOYSA-N
MW413.69 g/mol
LogP4.78
Rot. Bonds2

About 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane

1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane (PubChem CID 66293119) has the molecular formula C16H17ClIN3 and a molecular weight of 413.69 g/mol. Its IUPAC name is 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane
PubChem CID66293119
Molecular FormulaC16H17ClIN3
Molecular Weight413.69 g/mol
Exact Mass413.02
IUPAC Name1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane
SMILESClc1nc(N2CCCCCC2)nc(-c2ccccc2)c1I
InChIInChI=1S/C16H17ClIN3/c17-15-13(18)14(12-8-4-3-5-9-12)19-16(20-15)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyQDGZZYJBZNPGNY-UHFFFAOYSA-N
XLogP4.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane?
The IUPAC name of 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane (CID 66293119) is 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane.
What is the SMILES notation for 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane?
The canonical SMILES for 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane is Clc1nc(N2CCCCCC2)nc(-c2ccccc2)c1I.
What is the InChIKey of 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane?
The InChIKey is QDGZZYJBZNPGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN3/c17-15-13(18)14(12-8-4-3-5-9-12)19-16(20-15)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane?
1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane has a molecular weight of 413.69 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane is sourced from PubChem (CID 66293119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).