6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide

C22H27BrN4O4 — CID 3470586

IUPAC6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1
InChIInChI=1S/C22H27BrN4O4/c1-4-26(5-2)12-11-24-20(28)22(30)18-13-15(23)9-10-19(18)25-21(29)27(22)16-7-6-8-17(14-16)31-3/h6-10,13-14,30H,4-5,11-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyJCXXEXJJWBILLA-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.11
Rot. Bonds8

About 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3470586) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3470586
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1
InChIInChI=1S/C22H27BrN4O4/c1-4-26(5-2)12-11-24-20(28)22(30)18-13-15(23)9-10-19(18)25-21(29)27(22)16-7-6-8-17(14-16)31-3/h6-10,13-14,30H,4-5,11-12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyJCXXEXJJWBILLA-UHFFFAOYSA-N
XLogP3.11
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide (CID 3470586) is 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide is CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1.
What is the InChIKey of 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is JCXXEXJJWBILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-4-26(5-2)12-11-24-20(28)22(30)18-13-15(23)9-10-19(18)25-21(29)27(22)16-7-6-8-17(14-16)31-3/h6-10,13-14,30H,4-5,11-12H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3470586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).