5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine

C24H11F7N4 — CID 123159430

IUPAC5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine
SMILESC=CC(F)=C(F)c1cc(F)c(-c2cnc(-c3cnc(-c4cc(F)c(F)c(F)c4)nc3)nc2)c(F)c1
InChIInChI=1S/C24H11F7N4/c1-2-15(25)21(30)11-3-16(26)20(17(27)4-11)13-7-32-24(33-8-13)14-9-34-23(35-10-14)12-5-18(28)22(31)19(29)6-12/h2-10H,1H2
InChIKeyRHNNYIOIIQXURA-UHFFFAOYSA-N
MW488.37 g/mol
LogP6.76
Rot. Bonds5

About 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine

5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine (PubChem CID 123159430) has the molecular formula C24H11F7N4 and a molecular weight of 488.37 g/mol. Its IUPAC name is 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine.

Molecular Properties

Compound Name5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine
PubChem CID123159430
Molecular FormulaC24H11F7N4
Molecular Weight488.37 g/mol
Exact Mass488.09
IUPAC Name5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine
SMILESC=CC(F)=C(F)c1cc(F)c(-c2cnc(-c3cnc(-c4cc(F)c(F)c(F)c4)nc3)nc2)c(F)c1
InChIInChI=1S/C24H11F7N4/c1-2-15(25)21(30)11-3-16(26)20(17(27)4-11)13-7-32-24(33-8-13)14-9-34-23(35-10-14)12-5-18(28)22(31)19(29)6-12/h2-10H,1H2
InChIKeyRHNNYIOIIQXURA-UHFFFAOYSA-N
XLogP6.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Azd-3839
CID 46202416
4-(4-Phenylphenyl)pyrimidine
CID 817541
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 46205968
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
4-[2-(4-Carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide
CID 11849619
5-[4-(2-Carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide
CID 24752324
5-[4-(4-Carbamimidoylphenyl)phenyl]pyrimidine-2-carboximidamide
CID 24752326
N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 24821287
5-fluoro-N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]pyrimidin-2-amine
CID 49857096
US9205085, Msx-197
CID 49857485
US9205085, Msx-222
CID 49857486
US9205085, Msx-193
CID 49857681

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine?
The IUPAC name of 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine (CID 123159430) is 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine.
What is the SMILES notation for 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine?
The canonical SMILES for 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine is C=CC(F)=C(F)c1cc(F)c(-c2cnc(-c3cnc(-c4cc(F)c(F)c(F)c4)nc3)nc2)c(F)c1.
What is the InChIKey of 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine?
The InChIKey is RHNNYIOIIQXURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F7N4/c1-2-15(25)21(30)11-3-16(26)20(17(27)4-11)13-7-32-24(33-8-13)14-9-34-23(35-10-14)12-5-18(28)22(31)19(29)6-12/h2-10H,1H2.
What are the key properties of 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine?
5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine has a molecular weight of 488.37 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluorobuta-1,3-dienyl)-2,6-difluorophenyl]-2-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]pyrimidine is sourced from PubChem (CID 123159430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).