N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine

C20H15F4N3O3 — CID 71086596

IUPACN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1
InChIInChI=1S/C20H15F4N3O3/c1-10-3-17-18(30-20(23,24)29-17)6-13(10)11-7-25-19(26-8-11)27-9-14-15(21)4-12(28-2)5-16(14)22/h3-8H,9H2,1-2H3,(H,25,26,27)
InChIKeyOJVCSYNMLMXRSI-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.67
Rot. Bonds5

About N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine

N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine (PubChem CID 71086596) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine
PubChem CID71086596
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESCOc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1
InChIInChI=1S/C20H15F4N3O3/c1-10-3-17-18(30-20(23,24)29-17)6-13(10)11-7-25-19(26-8-11)27-9-14-15(21)4-12(28-2)5-16(14)22/h3-8H,9H2,1-2H3,(H,25,26,27)
InChIKeyOJVCSYNMLMXRSI-UHFFFAOYSA-N
XLogP4.67
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine (CID 71086596) is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine is COc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1.
What is the InChIKey of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The InChIKey is OJVCSYNMLMXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-10-3-17-18(30-20(23,24)29-17)6-13(10)11-7-25-19(26-8-11)27-9-14-15(21)4-12(28-2)5-16(14)22/h3-8H,9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine?
N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine has a molecular weight of 421.35 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 71086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).