4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid

C24H32N6O4 — CID 146216170

IUPAC4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CCN(C(=O)O)CC4)cc3)nc21
InChIInChI=1S/C24H32N6O4/c1-4-30-21-19(15-34-24(30)33)13-25-22(27-21)26-16(2)18-7-5-17(6-8-18)14-28(3)20-9-11-29(12-10-20)23(31)32/h5-8,13,16,20H,4,9-12,14-15H2,1-3H3,(H,31,32)(H,25,26,27)/t16-/m0/s1
InChIKeyKPQHZYLNEXTBBP-INIZCTEOSA-N
MW468.56 g/mol
LogP3.70
Rot. Bonds7

About 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid

4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid (PubChem CID 146216170) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid
PubChem CID146216170
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CCN(C(=O)O)CC4)cc3)nc21
InChIInChI=1S/C24H32N6O4/c1-4-30-21-19(15-34-24(30)33)13-25-22(27-21)26-16(2)18-7-5-17(6-8-18)14-28(3)20-9-11-29(12-10-20)23(31)32/h5-8,13,16,20H,4,9-12,14-15H2,1-3H3,(H,31,32)(H,25,26,27)/t16-/m0/s1
InChIKeyKPQHZYLNEXTBBP-INIZCTEOSA-N
XLogP3.70
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid (CID 146216170) is 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid is CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CN(C)C4CCN(C(=O)O)CC4)cc3)nc21.
What is the InChIKey of 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid?
The InChIKey is KPQHZYLNEXTBBP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-4-30-21-19(15-34-24(30)33)13-25-22(27-21)26-16(2)18-7-5-17(6-8-18)14-28(3)20-9-11-29(12-10-20)23(31)32/h5-8,13,16,20H,4,9-12,14-15H2,1-3H3,(H,31,32)(H,25,26,27)/t16-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid?
4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146216170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).