(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde

C12H18N4O2 — CID 134279142

IUPAC(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1cc(N2CCN(C=O)C[C@H](C)O2)nc(C)n1
InChIInChI=1S/C12H18N4O2/c1-9-6-12(14-11(3)13-9)16-5-4-15(8-17)7-10(2)18-16/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyUPQLKMHLERCSKL-JTQLQIEISA-N
MW250.30 g/mol
LogP0.69
Rot. Bonds2

About (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde

(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde (PubChem CID 134279142) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde.

Molecular Properties

Compound Name(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
PubChem CID134279142
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1cc(N2CCN(C=O)C[C@H](C)O2)nc(C)n1
InChIInChI=1S/C12H18N4O2/c1-9-6-12(14-11(3)13-9)16-5-4-15(8-17)7-10(2)18-16/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyUPQLKMHLERCSKL-JTQLQIEISA-N
XLogP0.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The IUPAC name of (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde (CID 134279142) is (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde.
What is the SMILES notation for (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The canonical SMILES for (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde is Cc1cc(N2CCN(C=O)C[C@H](C)O2)nc(C)n1.
What is the InChIKey of (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The InChIKey is UPQLKMHLERCSKL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-6-12(14-11(3)13-9)16-5-4-15(8-17)7-10(2)18-16/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1.
What are the key properties of (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde has a molecular weight of 250.30 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde is sourced from PubChem (CID 134279142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).