2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane

C28H30F2N4O4 — CID 160992748

IUPAC2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane
SMILESC1COCCO1.Cc1nnc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C24H22F2N4O2.C4H8O2/c1-14-18(11-16-6-4-5-7-21(16)32-23(25)26)19-10-15(8-9-20(19)30-29-14)17-12-27-22(28-13-17)24(2,3)31;1-2-6-4-3-5-1/h4-10,12-13,23,31H,11H2,1-3H3;1-4H2
InChIKeyTUVWCPPKDATKDA-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.85
Rot. Bonds6

About 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane

2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane (PubChem CID 160992748) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane.

Molecular Properties

Compound Name2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane
PubChem CID160992748
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane
SMILESC1COCCO1.Cc1nnc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C24H22F2N4O2.C4H8O2/c1-14-18(11-16-6-4-5-7-21(16)32-23(25)26)19-10-15(8-9-20(19)30-29-14)17-12-27-22(28-13-17)24(2,3)31;1-2-6-4-3-5-1/h4-10,12-13,23,31H,11H2,1-3H3;1-4H2
InChIKeyTUVWCPPKDATKDA-UHFFFAOYSA-N
XLogP4.85
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane?
The IUPAC name of 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane (CID 160992748) is 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane.
What is the SMILES notation for 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane?
The canonical SMILES for 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane is C1COCCO1.Cc1nnc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c1Cc1ccccc1OC(F)F.
What is the InChIKey of 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane?
The InChIKey is TUVWCPPKDATKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2.C4H8O2/c1-14-18(11-16-6-4-5-7-21(16)32-23(25)26)19-10-15(8-9-20(19)30-29-14)17-12-27-22(28-13-17)24(2,3)31;1-2-6-4-3-5-1/h4-10,12-13,23,31H,11H2,1-3H3;1-4H2.
What are the key properties of 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane?
2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane has a molecular weight of 524.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[2-(difluoromethoxy)phenyl]methyl]-3-methylcinnolin-6-yl]pyrimidin-2-yl]propan-2-ol;1,4-dioxane is sourced from PubChem (CID 160992748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).