methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate

C25H23N3O3 — CID 135997872

IUPACmethyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CNC(C)c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3/c1-16(17-8-10-19(11-9-17)18-6-4-3-5-7-18)26-15-23-27-22-14-20(25(30)31-2)12-13-21(22)24(29)28-23/h3-14,16,26H,15H2,1-2H3,(H,27,28,29)
InChIKeySSOWQRLMGWTHPT-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.23
Rot. Bonds6

About methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate (PubChem CID 135997872) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
PubChem CID135997872
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Namemethyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CNC(C)c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3/c1-16(17-8-10-19(11-9-17)18-6-4-3-5-7-18)26-15-23-27-22-14-20(25(30)31-2)12-13-21(22)24(29)28-23/h3-14,16,26H,15H2,1-2H3,(H,27,28,29)
InChIKeySSOWQRLMGWTHPT-UHFFFAOYSA-N
XLogP4.23
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154769313
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154754301
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135600134
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate (CID 135997872) is methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CNC(C)c3ccc(-c4ccccc4)cc3)nc2c1.
What is the InChIKey of methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate?
The InChIKey is SSOWQRLMGWTHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(17-8-10-19(11-9-17)18-6-4-3-5-7-18)26-15-23-27-22-14-20(25(30)31-2)12-13-21(22)24(29)28-23/h3-14,16,26H,15H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135997872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).