5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

C17H19N5O — CID 58073723

IUPAC5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCc1ncnc(N2CCCOCC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H19N5O/c1-13-15(5-3-14-4-6-16(18)19-11-14)17(21-12-20-13)22-7-2-9-23-10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19)
InChIKeyLYONYOBUMSHVDT-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.39
Rot. Bonds1

About 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 58073723) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID58073723
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCc1ncnc(N2CCCOCC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H19N5O/c1-13-15(5-3-14-4-6-16(18)19-11-14)17(21-12-20-13)22-7-2-9-23-10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19)
InChIKeyLYONYOBUMSHVDT-UHFFFAOYSA-N
XLogP1.39
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 58073723) is 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is Cc1ncnc(N2CCCOCC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is LYONYOBUMSHVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-13-15(5-3-14-4-6-16(18)19-11-14)17(21-12-20-13)22-7-2-9-23-10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19).
What are the key properties of 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 309.37 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 58073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).