5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole

C20H23N5O — CID 95799294

IUPAC5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2cnc(N3CCCCCC3)nc2-c2cccnc2C)on1
InChIInChI=1S/C20H23N5O/c1-14-12-18(26-24-14)17-13-22-20(25-10-5-3-4-6-11-25)23-19(17)16-8-7-9-21-15(16)2/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyPGBVFPOFKQZUII-UHFFFAOYSA-N
MW349.44 g/mol
LogP4.19
Rot. Bonds3

About 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole

5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole (PubChem CID 95799294) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole
PubChem CID95799294
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2cnc(N3CCCCCC3)nc2-c2cccnc2C)on1
InChIInChI=1S/C20H23N5O/c1-14-12-18(26-24-14)17-13-22-20(25-10-5-3-4-6-11-25)23-19(17)16-8-7-9-21-15(16)2/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyPGBVFPOFKQZUII-UHFFFAOYSA-N
XLogP4.19
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole (CID 95799294) is 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole is Cc1cc(-c2cnc(N3CCCCCC3)nc2-c2cccnc2C)on1.
What is the InChIKey of 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole?
The InChIKey is PGBVFPOFKQZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-12-18(26-24-14)17-13-22-20(25-10-5-3-4-6-11-25)23-19(17)16-8-7-9-21-15(16)2/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole?
5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole has a molecular weight of 349.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-4-(2-methyl-3-pyridinyl)pyrimidin-5-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 95799294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).