2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine

C16H20N6O — CID 164580754

IUPAC2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(N)cc2)nc1OC1CN(C)C1
InChIInChI=1S/C16H20N6O/c1-9(17)13-14(19)20-15(10-3-5-11(18)6-4-10)21-16(13)23-12-7-22(2)8-12/h3-6,12,17H,7-8,18H2,1-2H3,(H2,19,20,21)/b17-9+
InChIKeyWLMXBCCGFFIVGS-RQZCQDPDSA-N
MW312.38 g/mol
LogP1.39
Rot. Bonds4

About 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine

2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine (PubChem CID 164580754) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
PubChem CID164580754
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(N)cc2)nc1OC1CN(C)C1
InChIInChI=1S/C16H20N6O/c1-9(17)13-14(19)20-15(10-3-5-11(18)6-4-10)21-16(13)23-12-7-22(2)8-12/h3-6,12,17H,7-8,18H2,1-2H3,(H2,19,20,21)/b17-9+
InChIKeyWLMXBCCGFFIVGS-RQZCQDPDSA-N
XLogP1.39
TPSA114.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.39
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 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine?
The IUPAC name of 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine (CID 164580754) is 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine.
What is the SMILES notation for 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine?
The canonical SMILES for 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(N)cc2)nc1OC1CN(C)C1.
What is the InChIKey of 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine?
The InChIKey is WLMXBCCGFFIVGS-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H20N6O/c1-9(17)13-14(19)20-15(10-3-5-11(18)6-4-10)21-16(13)23-12-7-22(2)8-12/h3-6,12,17H,7-8,18H2,1-2H3,(H2,19,20,21)/b17-9+.
What are the key properties of 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine?
2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine has a molecular weight of 312.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-ethanimidoyl-6-(1-methylazetidin-3-yl)oxypyrimidin-4-amine is sourced from PubChem (CID 164580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).