(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C22H21N3O4 — CID 8939762

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1cccc2nc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)cc(=O)n12
InChIInChI=1S/C22H21N3O4/c1-15-7-6-10-19-24-18(13-21(27)25(15)19)14-29-22(28)16(2)23-20(26)12-11-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b12-11+/t16-/m0/s1
InChIKeyXJBCSAQZTQOHNQ-PCUGXKRQSA-N
MW391.43 g/mol
LogP2.26
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8939762) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8939762
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1cccc2nc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)cc(=O)n12
InChIInChI=1S/C22H21N3O4/c1-15-7-6-10-19-24-18(13-21(27)25(15)19)14-29-22(28)16(2)23-20(26)12-11-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b12-11+/t16-/m0/s1
InChIKeyXJBCSAQZTQOHNQ-PCUGXKRQSA-N
XLogP2.26
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940804
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926130
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55562324
(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940852
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 55358036
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675022
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355841
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55356459
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8939762) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is Cc1cccc2nc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is XJBCSAQZTQOHNQ-PCUGXKRQSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-7-6-10-19-24-18(13-21(27)25(15)19)14-29-22(28)16(2)23-20(26)12-11-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b12-11+/t16-/m0/s1.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 391.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8939762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).