[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol

C25H23F2N5O3 — CID 22254941

IUPAC[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
SMILESCC1(CO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C25H23F2N5O3/c1-25(12-33)13-34-23(35-14-25)22-31-20(15-2-4-16(26)5-3-15)21(32-22)19-10-11-28-24(30-19)29-18-8-6-17(27)7-9-18/h2-11,23,33H,12-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyFLXJMPOECCFFRX-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.60
Rot. Bonds6

About [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol

[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol (PubChem CID 22254941) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Name[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
PubChem CID22254941
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
SMILESCC1(CO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)cc4)n3)[nH]2)OC1
InChIInChI=1S/C25H23F2N5O3/c1-25(12-33)13-34-23(35-14-25)22-31-20(15-2-4-16(26)5-3-15)21(32-22)19-10-11-28-24(30-19)29-18-8-6-17(27)7-9-18/h2-11,23,33H,12-14H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyFLXJMPOECCFFRX-UHFFFAOYSA-N
XLogP4.60
TPSA105.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol?
The IUPAC name of [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol (CID 22254941) is [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol?
The canonical SMILES for [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol is CC1(CO)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)cc4)n3)[nH]2)OC1.
What is the InChIKey of [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol?
The InChIKey is FLXJMPOECCFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-25(12-33)13-34-23(35-14-25)22-31-20(15-2-4-16(26)5-3-15)21(32-22)19-10-11-28-24(30-19)29-18-8-6-17(27)7-9-18/h2-11,23,33H,12-14H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol?
[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol has a molecular weight of 479.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 22254941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).