methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C18H17N3O3 — CID 135549207

IUPACmethyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN(C)c3ccccc3)nc2c1
InChIInChI=1S/C18H17N3O3/c1-21(13-6-4-3-5-7-13)11-16-19-15-10-12(18(23)24-2)8-9-14(15)17(22)20-16/h3-10H,11H2,1-2H3,(H,19,20,22)
InChIKeyYYBNDHBYEMYXAM-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135549207) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135549207
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN(C)c3ccccc3)nc2c1
InChIInChI=1S/C18H17N3O3/c1-21(13-6-4-3-5-7-13)11-16-19-15-10-12(18(23)24-2)8-9-14(15)17(22)20-16/h3-10H,11H2,1-2H3,(H,19,20,22)
InChIKeyYYBNDHBYEMYXAM-UHFFFAOYSA-N
XLogP2.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363
methyl 2-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154754301
methyl 2-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
methyl 2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 154769313
methyl 2-[[methyl-[(2-propoxynaphthalen-1-yl)methyl]amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135910094
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
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
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135549207) is methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN(C)c3ccccc3)nc2c1.
What is the InChIKey of methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is YYBNDHBYEMYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21(13-6-4-3-5-7-13)11-16-19-15-10-12(18(23)24-2)8-9-14(15)17(22)20-16/h3-10H,11H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135549207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).