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

C21H24F2N6O3 — CID 166781055

IUPAC5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-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/C21H24F2N6O3/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/h6-10,12-13,18,30H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,18?,21?/m0/s1
InChIKeyRIJYJUWXIKITOT-QMRWYURESA-N
MW446.46 g/mol
LogP1.10
Rot. Bonds6

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

5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione (PubChem CID 166781055) has the molecular formula C21H24F2N6O3 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione
PubChem CID166781055
Molecular FormulaC21H24F2N6O3
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-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/C21H24F2N6O3/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/h6-10,12-13,18,30H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,18?,21?/m0/s1
InChIKeyRIJYJUWXIKITOT-QMRWYURESA-N
XLogP1.10
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione (CID 166781055) is 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-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-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-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-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
The InChIKey is RIJYJUWXIKITOT-QMRWYURESA-N. The full InChI is InChI=1S/C21H24F2N6O3/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/h6-10,12-13,18,30H,2-5,11H2,1H3,(H2,26,27,31,32)/t13-,18?,21?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione has a molecular weight of 446.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-hydroxypropyl]-5-pyrimidin-5-ylimidazolidine-2,4-dione is sourced from PubChem (CID 166781055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).