(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium

C11H16ClN4O+ — CID 145282857

IUPAC(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium
SMILES[H]/N=C(\C)c1c(Cl)ncnc1[NH2+]C1CCCCO1
InChIInChI=1S/C11H15ClN4O/c1-7(13)9-10(12)14-6-15-11(9)16-8-4-2-3-5-17-8/h6,8,13H,2-5H2,1H3,(H,14,15,16)/p+1/b13-7+
InChIKeyFEPWWMNVLYXHPP-NTUHNPAUSA-O
MW255.73 g/mol
LogP1.24
Rot. Bonds3

About (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium

(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium (PubChem CID 145282857) has the molecular formula C11H16ClN4O+ and a molecular weight of 255.73 g/mol. Its IUPAC name is (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium.

Molecular Properties

Compound Name(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium
PubChem CID145282857
Molecular FormulaC11H16ClN4O+
Molecular Weight255.73 g/mol
Exact Mass255.10
IUPAC Name(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium
SMILES[H]/N=C(\C)c1c(Cl)ncnc1[NH2+]C1CCCCO1
InChIInChI=1S/C11H15ClN4O/c1-7(13)9-10(12)14-6-15-11(9)16-8-4-2-3-5-17-8/h6,8,13H,2-5H2,1H3,(H,14,15,16)/p+1/b13-7+
InChIKeyFEPWWMNVLYXHPP-NTUHNPAUSA-O
XLogP1.24
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium?
The IUPAC name of (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium (CID 145282857) is (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium.
What is the SMILES notation for (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium?
The canonical SMILES for (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium is [H]/N=C(\C)c1c(Cl)ncnc1[NH2+]C1CCCCO1.
What is the InChIKey of (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium?
The InChIKey is FEPWWMNVLYXHPP-NTUHNPAUSA-O. The full InChI is InChI=1S/C11H15ClN4O/c1-7(13)9-10(12)14-6-15-11(9)16-8-4-2-3-5-17-8/h6,8,13H,2-5H2,1H3,(H,14,15,16)/p+1/b13-7+.
What are the key properties of (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium?
(6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium has a molecular weight of 255.73 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-ethanimidoylpyrimidin-4-yl)-(oxan-2-yl)azanium is sourced from PubChem (CID 145282857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).