2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide

C20H20BrN5O3 — CID 24681168

IUPAC2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C20H20BrN5O3/c1-25(12-19(28)24-16-9-5-3-7-14(16)21)11-18-23-15-8-4-2-6-13(15)20(29)26(18)10-17(22)27/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,28)
InChIKeyAYCKVEBGPVIGRI-UHFFFAOYSA-N
MW458.32 g/mol
LogP1.71
Rot. Bonds7

About 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 24681168) has the molecular formula C20H20BrN5O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID24681168
Molecular FormulaC20H20BrN5O3
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)n1CC(N)=O
InChIInChI=1S/C20H20BrN5O3/c1-25(12-19(28)24-16-9-5-3-7-14(16)21)11-18-23-15-8-4-2-6-13(15)20(29)26(18)10-17(22)27/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,28)
InChIKeyAYCKVEBGPVIGRI-UHFFFAOYSA-N
XLogP1.71
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide (CID 24681168) is 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide is CN(CC(=O)Nc1ccccc1Br)Cc1nc2ccccc2c(=O)n1CC(N)=O.
What is the InChIKey of 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is AYCKVEBGPVIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3/c1-25(12-19(28)24-16-9-5-3-7-14(16)21)11-18-23-15-8-4-2-6-13(15)20(29)26(18)10-17(22)27/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,28).
What are the key properties of 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 458.32 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]methyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 24681168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).