4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H19ClN4O — CID 175704240

IUPAC4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESC=C1COC[C@@H](c2ccccc2Cl)N(c2cc(C)nc(N)n2)C1
InChIInChI=1S/C17H19ClN4O/c1-11-8-22(16-7-12(2)20-17(19)21-16)15(10-23-9-11)13-5-3-4-6-14(13)18/h3-7,15H,1,8-10H2,2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyPGYRAACSQTVHCO-HNNXBMFYSA-N
MW330.82 g/mol
LogP3.15
Rot. Bonds2

About 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 175704240) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID175704240
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESC=C1COC[C@@H](c2ccccc2Cl)N(c2cc(C)nc(N)n2)C1
InChIInChI=1S/C17H19ClN4O/c1-11-8-22(16-7-12(2)20-17(19)21-16)15(10-23-9-11)13-5-3-4-6-14(13)18/h3-7,15H,1,8-10H2,2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyPGYRAACSQTVHCO-HNNXBMFYSA-N
XLogP3.15
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 175704240) is 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is C=C1COC[C@@H](c2ccccc2Cl)N(c2cc(C)nc(N)n2)C1.
What is the InChIKey of 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is PGYRAACSQTVHCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11-8-22(16-7-12(2)20-17(19)21-16)15(10-23-9-11)13-5-3-4-6-14(13)18/h3-7,15H,1,8-10H2,2H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 330.82 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chlorophenyl)-6-methylidene-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 175704240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).