N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

C21H23N3O4 — CID 15988112

IUPACN-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-3-4-11-22-19(25)15-7-10-17-18(12-15)23-21(27)24(20(17)26)13-14-5-8-16(28-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyBCDDGSKUQYVRNK-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.28
Rot. Bonds7

About N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide

N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 15988112) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID15988112
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-3-4-11-22-19(25)15-7-10-17-18(12-15)23-21(27)24(20(17)26)13-14-5-8-16(28-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyBCDDGSKUQYVRNK-UHFFFAOYSA-N
XLogP2.28
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxypropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3508708
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 10182958
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 15988112) is N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is CCCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1.
What is the InChIKey of N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is BCDDGSKUQYVRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-4-11-22-19(25)15-7-10-17-18(12-15)23-21(27)24(20(17)26)13-14-5-8-16(28-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 15988112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).