7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione

C24H27ClN4O3 — CID 42812067

IUPAC7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione
SMILESCCN1CCN(C(=O)C(C)n2c(=O)n(-c3cccc(C)c3)c(=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C24H27ClN4O3/c1-4-26-10-12-27(13-11-26)22(30)17(3)28-21-15-18(25)8-9-20(21)23(31)29(24(28)32)19-7-5-6-16(2)14-19/h5-9,14-15,17H,4,10-13H2,1-3H3
InChIKeyXTRUCXZAIWZBIS-UHFFFAOYSA-N
MW454.96 g/mol
LogP2.84
Rot. Bonds4

About 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione

7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione (PubChem CID 42812067) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione
PubChem CID42812067
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione
SMILESCCN1CCN(C(=O)C(C)n2c(=O)n(-c3cccc(C)c3)c(=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C24H27ClN4O3/c1-4-26-10-12-27(13-11-26)22(30)17(3)28-21-15-18(25)8-9-20(21)23(31)29(24(28)32)19-7-5-6-16(2)14-19/h5-9,14-15,17H,4,10-13H2,1-3H3
InChIKeyXTRUCXZAIWZBIS-UHFFFAOYSA-N
XLogP2.84
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione with MolForge

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]butanamide
CID 93302210
(2R)-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 93302213
(2R)-2-[3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 93142932
(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 93302133
2-[7-chloro-3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 42810737
(2S)-2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)propanamide
CID 93302190
7-chloro-3-(3-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42972283
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
CID 42811763
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 46055863
2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46135084
7-chloro-3-(3-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112787006
3-(3-chloro-4-methylphenyl)-1-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)quinazoline-2,4-dione
CID 46135438

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione?
The IUPAC name of 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione (CID 42812067) is 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione.
What is the SMILES notation for 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione?
The canonical SMILES for 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione is CCN1CCN(C(=O)C(C)n2c(=O)n(-c3cccc(C)c3)c(=O)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione?
The InChIKey is XTRUCXZAIWZBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-4-26-10-12-27(13-11-26)22(30)17(3)28-21-15-18(25)8-9-20(21)23(31)29(24(28)32)19-7-5-6-16(2)14-19/h5-9,14-15,17H,4,10-13H2,1-3H3.
What are the key properties of 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione?
7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione has a molecular weight of 454.96 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione is sourced from PubChem (CID 42812067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).