1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione

C22H19ClF2N4O4 — CID 71830271

IUPAC1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione
SMILESCC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H19ClF2N4O4/c1-13(30)26-6-8-27(9-7-26)20(31)12-28-19-10-14(23)2-4-16(19)21(32)29(22(28)33)18-5-3-15(24)11-17(18)25/h2-5,10-11H,6-9,12H2,1H3
InChIKeySMXLNBHXAMVQLK-UHFFFAOYSA-N
MW476.87 g/mol
LogP1.77
Rot. Bonds3

About 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione

1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione (PubChem CID 71830271) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione
PubChem CID71830271
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione
SMILESCC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H19ClF2N4O4/c1-13(30)26-6-8-27(9-7-26)20(31)12-28-19-10-14(23)2-4-16(19)21(32)29(22(28)33)18-5-3-15(24)11-17(18)25/h2-5,10-11H,6-9,12H2,1H3
InChIKeySMXLNBHXAMVQLK-UHFFFAOYSA-N
XLogP1.77
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione (CID 71830271) is 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione is CC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3F)c(=O)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione?
The InChIKey is SMXLNBHXAMVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-13(30)26-6-8-27(9-7-26)20(31)12-28-19-10-14(23)2-4-16(19)21(32)29(22(28)33)18-5-3-15(24)11-17(18)25/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione?
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione has a molecular weight of 476.87 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-chloro-3-(2,4-difluorophenyl)quinazoline-2,4-dione is sourced from PubChem (CID 71830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).