6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C20H21BrF2N4O3 — CID 4079200

IUPAC6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F
InChIInChI=1S/C20H21BrF2N4O3/c1-26(2)10-4-9-24-18(28)20(30)13-11-12(21)7-8-16(13)25-19(29)27(20)17-14(22)5-3-6-15(17)23/h3,5-8,11,30H,4,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyVCQANUNQMQISCZ-UHFFFAOYSA-N
MW483.31 g/mol
LogP2.99
Rot. Bonds6

About 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4079200) has the molecular formula C20H21BrF2N4O3 and a molecular weight of 483.31 g/mol. Its IUPAC name is 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4079200
Molecular FormulaC20H21BrF2N4O3
Molecular Weight483.31 g/mol
Exact Mass482.08
IUPAC Name6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F
InChIInChI=1S/C20H21BrF2N4O3/c1-26(2)10-4-9-24-18(28)20(30)13-11-12(21)7-8-16(13)25-19(29)27(20)17-14(22)5-3-6-15(17)23/h3,5-8,11,30H,4,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyVCQANUNQMQISCZ-UHFFFAOYSA-N
XLogP2.99
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-Bromo-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-ylmethyl)-2-hydroxy-2-phenyl-acetamide
CID 44364170
Indol-2-one, 5-bromo-3-hydroxy-3-(3-methylpiperidin-1-yl)-1,3-dihydro-
CID 6420242
5-bromo-3-hydroxy-3-(4-methyl-1-piperidinyl)-1H-indol-2-one
CID 2895217
6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3238244
N-(sec-butyl)-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3549654
6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4057808
6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4057812
6-bromo-N-(3-ethoxypropyl)-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4068605
N-{2-[benzyl(methyl)amino]ethyl}-4-hydroxy-2-oxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3242859
6-bromo-3-(4-chlorophenyl)-4-hydroxy-2-oxo-N-propyl-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3470584
6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 3470588
6-bromo-N-butyl-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
CID 4074106

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4079200) is 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1c(F)cccc1F.
What is the InChIKey of 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is VCQANUNQMQISCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N4O3/c1-26(2)10-4-9-24-18(28)20(30)13-11-12(21)7-8-16(13)25-19(29)27(20)17-14(22)5-3-6-15(17)23/h3,5-8,11,30H,4,9-10H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 483.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,6-difluorophenyl)-N-[3-(dimethylamino)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4079200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).