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

C11H16N4O2 — CID 134279150

IUPAC2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CCO2)nc(C)n1
InChIInChI=1S/C11H16N4O2/c1-9-7-11(13-10(2)12-9)15-4-3-14(8-16)5-6-17-15/h7-8H,3-6H2,1-2H3
InChIKeyCDCUQOXDAPHJHC-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.30
Rot. Bonds2

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

2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde (PubChem CID 134279150) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde
PubChem CID134279150
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CCO2)nc(C)n1
InChIInChI=1S/C11H16N4O2/c1-9-7-11(13-10(2)12-9)15-4-3-14(8-16)5-6-17-15/h7-8H,3-6H2,1-2H3
InChIKeyCDCUQOXDAPHJHC-UHFFFAOYSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(Methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266719
2,2'-(6-Methyl-2-propylpyrimidin-4-yl)iminodiethanol
CID 89614
(7S)-7-methyl-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279156
(7S)-2-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279360
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane
CID 134279370
(7S)-7-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279407
(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 155071283
3-[(4-Amino-6-methylpyrimidin-2-yl)methyl]-1,3-oxazolidin-2-one
CID 80654969
1-[2-(Methoxymethyl)-6-methylpyrimidin-4-yl]-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 137992466
1-(6-Methyl-2-propylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 50965070
N-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl}-2-methoxyacetamide
CID 76147923
2-[4-(2-Amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 10106208

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde?
The IUPAC name of 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde (CID 134279150) is 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde.
What is the SMILES notation for 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde?
The canonical SMILES for 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde is Cc1cc(N2CCN(C=O)CCO2)nc(C)n1.
What is the InChIKey of 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde?
The InChIKey is CDCUQOXDAPHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-9-7-11(13-10(2)12-9)15-4-3-14(8-16)5-6-17-15/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde?
2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpyrimidin-4-yl)-1,2,5-oxadiazepane-5-carbaldehyde is sourced from PubChem (CID 134279150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).