5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione

C21H22F2N6O3 — CID 121437722

IUPAC5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cncnc3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N6O3/c1-13-11-28(4-5-29(13)17-7-15(22)6-16(23)8-17)18(30)2-3-21(14-9-24-12-25-10-14)19(31)26-20(32)27-21/h6-10,12-13H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,21?/m0/s1
InChIKeyKRFFMGOIPZCPLJ-JRTLGTJJSA-N
MW444.44 g/mol
LogP1.31
Rot. Bonds5

About 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione

5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione (PubChem CID 121437722) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione
PubChem CID121437722
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)CCC2(c3cncnc3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N6O3/c1-13-11-28(4-5-29(13)17-7-15(22)6-16(23)8-17)18(30)2-3-21(14-9-24-12-25-10-14)19(31)26-20(32)27-21/h6-10,12-13H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,21?/m0/s1
InChIKeyKRFFMGOIPZCPLJ-JRTLGTJJSA-N
XLogP1.31
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione (CID 121437722) is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione is C[C@H]1CN(C(=O)CCC2(c3cncnc3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The InChIKey is KRFFMGOIPZCPLJ-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-13-11-28(4-5-29(13)17-7-15(22)6-16(23)8-17)18(30)2-3-21(14-9-24-12-25-10-14)19(31)26-20(32)27-21/h6-10,12-13H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,21?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione has a molecular weight of 444.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione is sourced from PubChem (CID 121437722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).