1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C27H32BrFN6O2S — CID 11520017

IUPAC1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1
InChIInChI=1S/C27H32BrFN6O2S/c1-16(2)30-10-9-18-14-22(38-21(18)13-17-5-7-19(29)8-6-17)23-20(28)15-32-25(33-23)31-11-12-35-26(37)34-24(36)27(35,3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,31,32,33)(H,34,36,37)
InChIKeyDLDKHVHTDICMDV-UHFFFAOYSA-N
MW603.56 g/mol
LogP4.98
Rot. Bonds11

About 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 11520017) has the molecular formula C27H32BrFN6O2S and a molecular weight of 603.56 g/mol. Its IUPAC name is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID11520017
Molecular FormulaC27H32BrFN6O2S
Molecular Weight603.56 g/mol
Exact Mass602.15
IUPAC Name1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC(C)NCCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1
InChIInChI=1S/C27H32BrFN6O2S/c1-16(2)30-10-9-18-14-22(38-21(18)13-17-5-7-19(29)8-6-17)23-20(28)15-32-25(33-23)31-11-12-35-26(37)34-24(36)27(35,3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,31,32,33)(H,34,36,37)
InChIKeyDLDKHVHTDICMDV-UHFFFAOYSA-N
XLogP4.98
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione with MolForge

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Related Compounds

CID 134800800
CID 134800800
CID 11519918
CID 11519918
CID 11541798
CID 11541798
CID 11556386
CID 11556386
CID 11556467
CID 11556467
CID 11563650
CID 11563650
CID 11569891
CID 11569891
CID 11592167
CID 11592167
CID 11606060
CID 11606060
CID 11606993
CID 11606993
CID 11678103
CID 11678103
CID 11705229
CID 11705229

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 11520017) is 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC(C)NCCc1cc(-c2nc(NCCN3C(=O)NC(=O)C3(C)C)ncc2Br)sc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is DLDKHVHTDICMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrFN6O2S/c1-16(2)30-10-9-18-14-22(38-21(18)13-17-5-7-19(29)8-6-17)23-20(28)15-32-25(33-23)31-11-12-35-26(37)34-24(36)27(35,3)4/h5-8,14-16,30H,9-13H2,1-4H3,(H,31,32,33)(H,34,36,37).
What are the key properties of 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 603.56 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-bromo-4-[5-[(4-fluorophenyl)methyl]-4-[2-(propan-2-ylamino)ethyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 11520017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).