propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

C15H18N4O5 — CID 133325499

IUPACpropan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCC(C)OC(=O)C(C)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c1-9(2)24-15(21)10(3)8-16-13-12(19(22)23)14(20)18-7-5-4-6-11(18)17-13/h4-7,9-10,16H,8H2,1-3H3
InChIKeyXCHSDMMFUODAAS-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.60
Rot. Bonds6

About propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (PubChem CID 133325499) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
PubChem CID133325499
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Namepropan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCC(C)OC(=O)C(C)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c1-9(2)24-15(21)10(3)8-16-13-12(19(22)23)14(20)18-7-5-4-6-11(18)17-13/h4-7,9-10,16H,8H2,1-3H3
InChIKeyXCHSDMMFUODAAS-UHFFFAOYSA-N
XLogP1.60
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The IUPAC name of propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (CID 133325499) is propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The canonical SMILES for propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is CC(C)OC(=O)C(C)CNc1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The InChIKey is XCHSDMMFUODAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-9(2)24-15(21)10(3)8-16-13-12(19(22)23)14(20)18-7-5-4-6-11(18)17-13/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate has a molecular weight of 334.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 133325499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).