1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde

C14H16N2O3 — CID 174421760

IUPAC1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde
SMILESCN1CC(C=O)C(C=O)N(c2ccccc2)C1C=O
InChIInChI=1S/C14H16N2O3/c1-15-7-11(8-17)13(9-18)16(14(15)10-19)12-5-3-2-4-6-12/h2-6,8-11,13-14H,7H2,1H3
InChIKeyUQNUMFYFRYWXTR-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.35
Rot. Bonds4

About 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde

1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde (PubChem CID 174421760) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde.

Molecular Properties

Compound Name1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde
PubChem CID174421760
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde
SMILESCN1CC(C=O)C(C=O)N(c2ccccc2)C1C=O
InChIInChI=1S/C14H16N2O3/c1-15-7-11(8-17)13(9-18)16(14(15)10-19)12-5-3-2-4-6-12/h2-6,8-11,13-14H,7H2,1H3
InChIKeyUQNUMFYFRYWXTR-UHFFFAOYSA-N
XLogP0.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.35
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 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde?
The IUPAC name of 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde (CID 174421760) is 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde.
What is the SMILES notation for 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde?
The canonical SMILES for 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde is CN1CC(C=O)C(C=O)N(c2ccccc2)C1C=O.
What is the InChIKey of 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde?
The InChIKey is UQNUMFYFRYWXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-7-11(8-17)13(9-18)16(14(15)10-19)12-5-3-2-4-6-12/h2-6,8-11,13-14H,7H2,1H3.
What are the key properties of 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde?
1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-1,3-diazinane-2,4,5-tricarbaldehyde is sourced from PubChem (CID 174421760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).