5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine

C26H29F2N3O6 — CID 90166023

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCC4COC(C)(C)O4)c(C)c3)nc2)c1F
InChIInChI=1S/C26H29F2N3O6/c1-15-8-16(6-7-20(15)35-12-18-13-36-26(2,3)37-18)31-25-29-10-17(11-30-25)34-14-19-23(27)21(32-4)9-22(33-5)24(19)28/h6-11,18H,12-14H2,1-5H3,(H,29,30,31)
InChIKeyLPYYDPYMOKPIIH-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.93
Rot. Bonds10

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine (PubChem CID 90166023) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine
PubChem CID90166023
Molecular FormulaC26H29F2N3O6
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCC4COC(C)(C)O4)c(C)c3)nc2)c1F
InChIInChI=1S/C26H29F2N3O6/c1-15-8-16(6-7-20(15)35-12-18-13-36-26(2,3)37-18)31-25-29-10-17(11-30-25)34-14-19-23(27)21(32-4)9-22(33-5)24(19)28/h6-11,18H,12-14H2,1-5H3,(H,29,30,31)
InChIKeyLPYYDPYMOKPIIH-UHFFFAOYSA-N
XLogP4.93
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine (CID 90166023) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(OCC4COC(C)(C)O4)c(C)c3)nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine?
The InChIKey is LPYYDPYMOKPIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-15-8-16(6-7-20(15)35-12-18-13-36-26(2,3)37-18)31-25-29-10-17(11-30-25)34-14-19-23(27)21(32-4)9-22(33-5)24(19)28/h6-11,18H,12-14H2,1-5H3,(H,29,30,31).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine has a molecular weight of 517.53 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pyrimidin-2-amine is sourced from PubChem (CID 90166023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).