1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one

C19H25BrClN5O2 — CID 54200223

IUPAC1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
SMILESCCNN=c1c2cc(Cl)c(Br)cc2ncn1CC(=O)CC1NCCCC1OC
InChIInChI=1S/C19H25BrClN5O2/c1-3-24-25-19-13-8-15(21)14(20)9-16(13)23-11-26(19)10-12(27)7-17-18(28-2)5-4-6-22-17/h8-9,11,17-18,22,24H,3-7,10H2,1-2H3
InChIKeyPORXRSGMDGZBKT-UHFFFAOYSA-N
MW470.80 g/mol
LogP2.60
Rot. Bonds7

About 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one

1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one (PubChem CID 54200223) has the molecular formula C19H25BrClN5O2 and a molecular weight of 470.80 g/mol. Its IUPAC name is 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
PubChem CID54200223
Molecular FormulaC19H25BrClN5O2
Molecular Weight470.80 g/mol
Exact Mass469.09
IUPAC Name1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
SMILESCCNN=c1c2cc(Cl)c(Br)cc2ncn1CC(=O)CC1NCCCC1OC
InChIInChI=1S/C19H25BrClN5O2/c1-3-24-25-19-13-8-15(21)14(20)9-16(13)23-11-26(19)10-12(27)7-17-18(28-2)5-4-6-22-17/h8-9,11,17-18,22,24H,3-7,10H2,1-2H3
InChIKeyPORXRSGMDGZBKT-UHFFFAOYSA-N
XLogP2.60
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.80
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
CID 170374612
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856593
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
CID 58482503
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 58482421
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
7-fluoro-3-[3-[(2R,3S)-3-methoxypiperidin-2-yl]-2-oxopropyl]-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 14233641

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one?
The IUPAC name of 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one (CID 54200223) is 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one.
What is the SMILES notation for 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one?
The canonical SMILES for 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one is CCNN=c1c2cc(Cl)c(Br)cc2ncn1CC(=O)CC1NCCCC1OC.
What is the InChIKey of 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one?
The InChIKey is PORXRSGMDGZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrClN5O2/c1-3-24-25-19-13-8-15(21)14(20)9-16(13)23-11-26(19)10-12(27)7-17-18(28-2)5-4-6-22-17/h8-9,11,17-18,22,24H,3-7,10H2,1-2H3.
What are the key properties of 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one?
1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one has a molecular weight of 470.80 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one is sourced from PubChem (CID 54200223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).