[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate

C17H16N4O5 — CID 70511706

IUPAC[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate
SMILESCC(C)(C)C(=O)Nc1ccc2ncn3c(=O)c(OC(=O)O)cnc3c2c1
InChIInChI=1S/C17H16N4O5/c1-17(2,3)15(23)20-9-4-5-11-10(6-9)13-18-7-12(26-16(24)25)14(22)21(13)8-19-11/h4-8H,1-3H3,(H,20,23)(H,24,25)
InChIKeyRBTAIUUOMACVGR-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.28
Rot. Bonds2

About [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate

[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate (PubChem CID 70511706) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate
PubChem CID70511706
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate
SMILESCC(C)(C)C(=O)Nc1ccc2ncn3c(=O)c(OC(=O)O)cnc3c2c1
InChIInChI=1S/C17H16N4O5/c1-17(2,3)15(23)20-9-4-5-11-10(6-9)13-18-7-12(26-16(24)25)14(22)21(13)8-19-11/h4-8H,1-3H3,(H,20,23)(H,24,25)
InChIKeyRBTAIUUOMACVGR-UHFFFAOYSA-N
XLogP2.28
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate?
The IUPAC name of [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate (CID 70511706) is [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate?
The canonical SMILES for [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate is CC(C)(C)C(=O)Nc1ccc2ncn3c(=O)c(OC(=O)O)cnc3c2c1.
What is the InChIKey of [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate?
The InChIKey is RBTAIUUOMACVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-17(2,3)15(23)20-9-4-5-11-10(6-9)13-18-7-12(26-16(24)25)14(22)21(13)8-19-11/h4-8H,1-3H3,(H,20,23)(H,24,25).
What are the key properties of [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate?
[10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate has a molecular weight of 356.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,2-dimethylpropanoylamino)-4-oxopyrimido[1,2-c]quinazolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70511706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).