methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate

C21H21N3O4 — CID 154754301

IUPACmethyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O4/c1-3-24(13-14-7-5-4-6-8-14)19(25)12-18-22-17-11-15(21(27)28-2)9-10-16(17)20(26)23-18/h4-11H,3,12-13H2,1-2H3,(H,22,23,26)
InChIKeySDOHCJSTLZKPBQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.30
Rot. Bonds6

About methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 154754301) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID154754301
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O4/c1-3-24(13-14-7-5-4-6-8-14)19(25)12-18-22-17-11-15(21(27)28-2)9-10-16(17)20(26)23-18/h4-11H,3,12-13H2,1-2H3,(H,22,23,26)
InChIKeySDOHCJSTLZKPBQ-UHFFFAOYSA-N
XLogP2.30
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363
N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135875437
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872
N-ethyl-2-(3-ethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135821082
methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate
CID 135915704
N-benzyl-N-ethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264386
N-benzyl-3,4-dimethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738075
methyl 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154769313
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
CID 135808592
methyl 2-[[methyl-[(2-propoxynaphthalen-1-yl)methyl]amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135910094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 154754301) is methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate is CCN(Cc1ccccc1)C(=O)Cc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is SDOHCJSTLZKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-24(13-14-7-5-4-6-8-14)19(25)12-18-22-17-11-15(21(27)28-2)9-10-16(17)20(26)23-18/h4-11H,3,12-13H2,1-2H3,(H,22,23,26).
What are the key properties of methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 154754301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).