1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane

C16H20N4O — CID 70688839

IUPAC1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane
SMILESCOc1cnc(-c2ccccn2)nc1N1CCCCCC1
InChIInChI=1S/C16H20N4O/c1-21-14-12-18-15(13-8-4-5-9-17-13)19-16(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyUECTUWMNQYIMKQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.93
Rot. Bonds3

About 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane

1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane (PubChem CID 70688839) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane
PubChem CID70688839
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane
SMILESCOc1cnc(-c2ccccn2)nc1N1CCCCCC1
InChIInChI=1S/C16H20N4O/c1-21-14-12-18-15(13-8-4-5-9-17-13)19-16(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyUECTUWMNQYIMKQ-UHFFFAOYSA-N
XLogP2.93
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methoxy-N-(1-methylethyl)-2-(2-pyridinyl)-4-pyrimidinamine
CID 1470715
5-methoxy-N-methyl-N-phenyl-2-(2-pyridinyl)-4-pyrimidinamine
CID 1470719
Methyl 4-morpholino-2-(2-pyridinyl)-5-pyrimidinyl ether
CID 1470839
5-methoxy-2-(2-pyridinyl)-4-(1-pyrrolidinyl)Pyrimidine
CID 1470848
5-Methoxy-4-piperidin-1-yl-2-pyridin-2-ylpyrimidine
CID 51040288
N-benzyl-5-methoxy-2-pyridin-2-ylpyrimidin-4-amine
CID 51042017
US10584134, Example 2-2
CID 53234870
(1R,4S)-2-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)-2-azabicyclo[2.2.1]heptane
CID 70688840
AS2690168 free base
CID 70695115
N-[(2-fluorophenyl)methyl]-5-methoxy-2-pyridin-2-ylpyrimidin-4-amine
CID 70697151
5-methoxy-N-(1-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 70682527
5-methoxy-N-[(2-methylphenyl)methyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 70688842

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane (CID 70688839) is 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane is COc1cnc(-c2ccccn2)nc1N1CCCCCC1.
What is the InChIKey of 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane?
The InChIKey is UECTUWMNQYIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-21-14-12-18-15(13-8-4-5-9-17-13)19-16(14)20-10-6-2-3-7-11-20/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane?
1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane has a molecular weight of 284.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-pyridin-2-ylpyrimidin-4-yl)azepane is sourced from PubChem (CID 70688839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).