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

C22H21N3O4 — CID 8940804

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H21N3O4/c1-15-7-6-12-25-20(27)13-18(24-21(15)25)14-29-22(28)16(2)23-19(26)11-10-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b11-10+/t16-/m0/s1
InChIKeyDZBUACFHORXDGL-OFAQMXQXSA-N
MW391.43 g/mol
LogP2.26
Rot. Bonds6

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8940804) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8940804
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H21N3O4/c1-15-7-6-12-25-20(27)13-18(24-21(15)25)14-29-22(28)16(2)23-19(26)11-10-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b11-10+/t16-/m0/s1
InChIKeyDZBUACFHORXDGL-OFAQMXQXSA-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

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939762
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888880
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940852
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 46805271
9-methyl-2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92804654
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 71953049
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
2-(2-aminoethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 115022990
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135739533

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8940804) is (9-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 (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is Cc1cccn2c(=O)cc(COC(=O)[C@H](C)NC(=O)/C=C/c3ccccc3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is DZBUACFHORXDGL-OFAQMXQXSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-7-6-12-25-20(27)13-18(24-21(15)25)14-29-22(28)16(2)23-19(26)11-10-17-8-4-3-5-9-17/h3-13,16H,14H2,1-2H3,(H,23,26)/b11-10+/t16-/m0/s1.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
(9-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 (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8940804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).