[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

C21H18N4O4 — CID 55463148

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OC(C)C(=O)Nc3cccc(C#N)c3)cnc12
InChIInChI=1S/C21H18N4O4/c1-13-5-3-8-17-19(13)23-12-25(21(17)28)11-18(26)29-14(2)20(27)24-16-7-4-6-15(9-16)10-22/h3-9,12,14H,11H2,1-2H3,(H,24,27)
InChIKeyLGAMNSPDEBSUAE-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.15
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (PubChem CID 55463148) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
PubChem CID55463148
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
SMILESCc1cccc2c(=O)n(CC(=O)OC(C)C(=O)Nc3cccc(C#N)c3)cnc12
InChIInChI=1S/C21H18N4O4/c1-13-5-3-8-17-19(13)23-12-25(21(17)28)11-18(26)29-14(2)20(27)24-16-7-4-6-15(9-16)10-22/h3-9,12,14H,11H2,1-2H3,(H,24,27)
InChIKeyLGAMNSPDEBSUAE-UHFFFAOYSA-N
XLogP2.15
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate with MolForge

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Related Compounds

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55463532
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994832
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995099
methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 46633235
2-methyl-N-[4-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 42123099
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793526
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995179
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
N-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]butanamide
CID 87026199
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate (CID 55463148) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is Cc1cccc2c(=O)n(CC(=O)OC(C)C(=O)Nc3cccc(C#N)c3)cnc12.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
The InChIKey is LGAMNSPDEBSUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-13-5-3-8-17-19(13)23-12-25(21(17)28)11-18(26)29-14(2)20(27)24-16-7-4-6-15(9-16)10-22/h3-9,12,14H,11H2,1-2H3,(H,24,27).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate has a molecular weight of 390.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 55463148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).