methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

C20H19N3O4 — CID 101250236

IUPACmethyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ccccc1)c1nc2ccccn2c(=O)c1C=O
InChIInChI=1S/C20H19N3O4/c1-14(20(26)27-2)23(12-15-8-4-3-5-9-15)18-16(13-24)19(25)22-11-7-6-10-17(22)21-18/h3-11,13-14H,12H2,1-2H3/t14-/m1/s1
InChIKeyQAAAXCXZNPRWRT-CQSZACIVSA-N
MW365.39 g/mol
LogP2.08
Rot. Bonds6

About methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (PubChem CID 101250236) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
PubChem CID101250236
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ccccc1)c1nc2ccccn2c(=O)c1C=O
InChIInChI=1S/C20H19N3O4/c1-14(20(26)27-2)23(12-15-8-4-3-5-9-15)18-16(13-24)19(25)22-11-7-6-10-17(22)21-18/h3-11,13-14H,12H2,1-2H3/t14-/m1/s1
InChIKeyQAAAXCXZNPRWRT-CQSZACIVSA-N
XLogP2.08
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818165
2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3777821
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
4-oxo-2-(N-[(E)-4-phenylbut-2-enyl]anilino)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 134876651
methyl (2S)-2-[benzyl-(3-phenylindolizin-1-yl)amino]propanoate
CID 101435664
2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 22299398
N-[(Z)-[2-[benzyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-2-hydroxybenzamide
CID 5447886
methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 84818363
ethyl (Z)-3-(2-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 54600285
2-(2-methoxyanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 4638153
2-[ethyl(propan-2-yl)amino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 43477884
2-[1-methoxypropan-2-yl(methyl)amino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 61451416

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (CID 101250236) is methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is COC(=O)[C@@H](C)N(Cc1ccccc1)c1nc2ccccn2c(=O)c1C=O.
What is the InChIKey of methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The InChIKey is QAAAXCXZNPRWRT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(20(26)27-2)23(12-15-8-4-3-5-9-15)18-16(13-24)19(25)22-11-7-6-10-17(22)21-18/h3-11,13-14H,12H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate has a molecular weight of 365.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 101250236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).