4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

C14H15N3O5 — CID 3097333

IUPAC4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N(C)C(=O)N1C
InChIInChI=1S/C14H15N3O5/c1-8-12(17(19)20)13(16(3)14(18)15(8)2)9-4-5-10-11(6-9)22-7-21-10/h4-6,13H,7H2,1-3H3
InChIKeyWFTKUMPPALRFBZ-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.96
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one

4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (PubChem CID 3097333) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
PubChem CID3097333
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N(C)C(=O)N1C
InChIInChI=1S/C14H15N3O5/c1-8-12(17(19)20)13(16(3)14(18)15(8)2)9-4-5-10-11(6-9)22-7-21-10/h4-6,13H,7H2,1-3H3
InChIKeyWFTKUMPPALRFBZ-UHFFFAOYSA-N
XLogP1.96
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one (CID 3097333) is 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N(C)C(=O)N1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
The InChIKey is WFTKUMPPALRFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8-12(17(19)20)13(16(3)14(18)15(8)2)9-4-5-10-11(6-9)22-7-21-10/h4-6,13H,7H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one?
4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one has a molecular weight of 305.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one is sourced from PubChem (CID 3097333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).