1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione

C12H14N4O4 — CID 822176

IUPAC1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C12H14N4O4/c1-12(2,3)6-15-9-8(10(17)14-11(15)18)4-7(5-13-9)16(19)20/h4-5H,6H2,1-3H3,(H,14,17,18)
InChIKeyAFEWFYULTUBETR-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.04
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione

1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 822176) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID822176
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C12H14N4O4/c1-12(2,3)6-15-9-8(10(17)14-11(15)18)4-7(5-13-9)16(19)20/h4-5H,6H2,1-3H3,(H,14,17,18)
InChIKeyAFEWFYULTUBETR-UHFFFAOYSA-N
XLogP1.04
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione (CID 822176) is 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione is CC(C)(C)Cn1c(=O)[nH]c(=O)c2cc([N+](=O)[O-])cnc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AFEWFYULTUBETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(2,3)6-15-9-8(10(17)14-11(15)18)4-7(5-13-9)16(19)20/h4-5H,6H2,1-3H3,(H,14,17,18).
What are the key properties of 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione?
1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 278.27 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-6-nitropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 822176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).