4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H22N6O — CID 167006839

IUPAC4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILES[H]/N=C/c1c(N)cccc1C1COCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C17H22N6O/c1-11-8-16(22-17(20)21-11)23-6-3-7-24-10-15(23)12-4-2-5-14(19)13(12)9-18/h2,4-5,8-9,15,18H,3,6-7,10,19H2,1H3,(H2,20,21,22)/b18-9+
InChIKeySAFCKXCWSUXWSF-GIJQJNRQSA-N
MW326.40 g/mol
LogP1.92
Rot. Bonds3

About 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 167006839) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID167006839
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILES[H]/N=C/c1c(N)cccc1C1COCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C17H22N6O/c1-11-8-16(22-17(20)21-11)23-6-3-7-24-10-15(23)12-4-2-5-14(19)13(12)9-18/h2,4-5,8-9,15,18H,3,6-7,10,19H2,1H3,(H2,20,21,22)/b18-9+
InChIKeySAFCKXCWSUXWSF-GIJQJNRQSA-N
XLogP1.92
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 167006839) is 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is [H]/N=C/c1c(N)cccc1C1COCCCN1c1cc(C)nc(N)n1.
What is the InChIKey of 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is SAFCKXCWSUXWSF-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-8-16(22-17(20)21-11)23-6-3-7-24-10-15(23)12-4-2-5-14(19)13(12)9-18/h2,4-5,8-9,15,18H,3,6-7,10,19H2,1H3,(H2,20,21,22)/b18-9+.
What are the key properties of 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 326.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-2-methanimidoylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 167006839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).