4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine

C9H16N3O6P — CID 23266794

IUPAC4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine
SMILESCCOP(=O)(OCC)C1N=C(OC)NC=C1[N+](=O)[O-]
InChIInChI=1S/C9H16N3O6P/c1-4-17-19(15,18-5-2)8-7(12(13)14)6-10-9(11-8)16-3/h6,8H,4-5H2,1-3H3,(H,10,11)
InChIKeyAHIQTHKFPUOMBR-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.30
Rot. Bonds6

About 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine

4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine (PubChem CID 23266794) has the molecular formula C9H16N3O6P and a molecular weight of 293.22 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine
PubChem CID23266794
Molecular FormulaC9H16N3O6P
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine
SMILESCCOP(=O)(OCC)C1N=C(OC)NC=C1[N+](=O)[O-]
InChIInChI=1S/C9H16N3O6P/c1-4-17-19(15,18-5-2)8-7(12(13)14)6-10-9(11-8)16-3/h6,8H,4-5H2,1-3H3,(H,10,11)
InChIKeyAHIQTHKFPUOMBR-UHFFFAOYSA-N
XLogP1.30
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine?
The IUPAC name of 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine (CID 23266794) is 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine.
What is the SMILES notation for 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine?
The canonical SMILES for 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine is CCOP(=O)(OCC)C1N=C(OC)NC=C1[N+](=O)[O-].
What is the InChIKey of 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine?
The InChIKey is AHIQTHKFPUOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O6P/c1-4-17-19(15,18-5-2)8-7(12(13)14)6-10-9(11-8)16-3/h6,8H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine?
4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine has a molecular weight of 293.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-2-methoxy-5-nitro-1,4-dihydropyrimidine is sourced from PubChem (CID 23266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).