N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide

C20H21BrN4O2 — CID 165388817

IUPACN-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide
SMILESNCCCCNC(=O)c1nc2ccccc2c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O2/c21-15-9-7-14(8-10-15)13-25-18(19(26)23-12-4-3-11-22)24-17-6-2-1-5-16(17)20(25)27/h1-2,5-10H,3-4,11-13,22H2,(H,23,26)
InChIKeyKJTGWSVHHVOTNV-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.68
Rot. Bonds7

About N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide

N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide (PubChem CID 165388817) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide
PubChem CID165388817
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC NameN-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide
SMILESNCCCCNC(=O)c1nc2ccccc2c(=O)n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O2/c21-15-9-7-14(8-10-15)13-25-18(19(26)23-12-4-3-11-22)24-17-6-2-1-5-16(17)20(25)27/h1-2,5-10H,3-4,11-13,22H2,(H,23,26)
InChIKeyKJTGWSVHHVOTNV-UHFFFAOYSA-N
XLogP2.68
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.68
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-(5-aminopentyl)-1-benzyl-5-(3,4-difluorophenyl)benzimidazole-2-carboxamide
CID 142426166
N,3-bis(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide
CID 39313481
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
N-(2-hydroxyethyl)-3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide
CID 39341503
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-4-bromobenzamide
CID 16991556
N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 45490612
N-(2-hydroxyethyl)-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39377679
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-(2-methoxyethyl)-4-oxo-N-(pyridin-4-ylmethyl)quinazoline-2-carboxamide
CID 39046243
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991580
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991895

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide?
The IUPAC name of N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide (CID 165388817) is N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide is NCCCCNC(=O)c1nc2ccccc2c(=O)n1Cc1ccc(Br)cc1.
What is the InChIKey of N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide?
The InChIKey is KJTGWSVHHVOTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c21-15-9-7-14(8-10-15)13-25-18(19(26)23-12-4-3-11-22)24-17-6-2-1-5-16(17)20(25)27/h1-2,5-10H,3-4,11-13,22H2,(H,23,26).
What are the key properties of N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide?
N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-[(4-bromophenyl)methyl]-4-oxoquinazoline-2-carboxamide is sourced from PubChem (CID 165388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).