3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane

C17H21N3O — CID 117231462

IUPAC3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane
SMILESCc1cccc(Oc2cnc(C3CCCCNC3)nc2)c1
InChIInChI=1S/C17H21N3O/c1-13-5-4-7-15(9-13)21-16-11-19-17(20-12-16)14-6-2-3-8-18-10-14/h4-5,7,9,11-12,14,18H,2-3,6,8,10H2,1H3
InChIKeyJFOFDDOWDUFJBR-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.43
Rot. Bonds3

About 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane

3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane (PubChem CID 117231462) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane
PubChem CID117231462
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane
SMILESCc1cccc(Oc2cnc(C3CCCCNC3)nc2)c1
InChIInChI=1S/C17H21N3O/c1-13-5-4-7-15(9-13)21-16-11-19-17(20-12-16)14-6-2-3-8-18-10-14/h4-5,7,9,11-12,14,18H,2-3,6,8,10H2,1H3
InChIKeyJFOFDDOWDUFJBR-UHFFFAOYSA-N
XLogP3.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methylphenoxy)-2-piperidin-3-ylpyrimidine
CID 117231457
5-(3-methoxyphenoxy)-2-piperidin-3-ylpyrimidine
CID 117231461
5-(2-fluorophenoxy)-2-piperidin-3-ylpyrimidine
CID 117231387
1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
CID 117224594
4-(3-methoxyphenoxy)-6-methyl-2-piperidin-3-ylpyrimidine
CID 175662227
2-[(3R)-piperidin-3-yl]pyrimidine
CID 86328129
2-(3-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595656
2-piperidin-3-ylpyrimidin-5-ol
CID 117231651
3-(3-methylphenoxy)pyrrolidine
CID 18337170
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
2-[[4-(3-methylphenoxy)pyrazol-1-yl]methyl]piperidine
CID 117125038
2-methyl-5-(3-methylphenyl)-4-piperidin-3-ylpyrimidine
CID 118760474

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane?
The IUPAC name of 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane (CID 117231462) is 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane.
What is the SMILES notation for 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane?
The canonical SMILES for 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane is Cc1cccc(Oc2cnc(C3CCCCNC3)nc2)c1.
What is the InChIKey of 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane?
The InChIKey is JFOFDDOWDUFJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-5-4-7-15(9-13)21-16-11-19-17(20-12-16)14-6-2-3-8-18-10-14/h4-5,7,9,11-12,14,18H,2-3,6,8,10H2,1H3.
What are the key properties of 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane?
3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane has a molecular weight of 283.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methylphenoxy)pyrimidin-2-yl]azepane is sourced from PubChem (CID 117231462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).