1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine

C17H23N5O — CID 70739617

IUPAC1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine
SMILESCc1ncccc1Oc1ncnc(N2CCCCC(N)C2)c1C
InChIInChI=1S/C17H23N5O/c1-12-16(22-9-4-3-6-14(18)10-22)20-11-21-17(12)23-15-7-5-8-19-13(15)2/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyWWUALCFWAVADSQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.60
Rot. Bonds3

About 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine

1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine (PubChem CID 70739617) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine.

Molecular Properties

Compound Name1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine
PubChem CID70739617
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine
SMILESCc1ncccc1Oc1ncnc(N2CCCCC(N)C2)c1C
InChIInChI=1S/C17H23N5O/c1-12-16(22-9-4-3-6-14(18)10-22)20-11-21-17(12)23-15-7-5-8-19-13(15)2/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyWWUALCFWAVADSQ-UHFFFAOYSA-N
XLogP2.60
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine?
The IUPAC name of 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine (CID 70739617) is 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine.
What is the SMILES notation for 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine?
The canonical SMILES for 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine is Cc1ncccc1Oc1ncnc(N2CCCCC(N)C2)c1C.
What is the InChIKey of 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine?
The InChIKey is WWUALCFWAVADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-16(22-9-4-3-6-14(18)10-22)20-11-21-17(12)23-15-7-5-8-19-13(15)2/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3.
What are the key properties of 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine?
1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine has a molecular weight of 313.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]azepan-3-amine is sourced from PubChem (CID 70739617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).