N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine

C19H16F2N4O3 — CID 53324509

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)n1
InChIInChI=1S/C19H16F2N4O3/c1-26-18-24-14(13-3-2-7-22-11-13)10-17(25-18)23-8-6-12-4-5-15-16(9-12)28-19(20,21)27-15/h2-5,7,9-11H,6,8H2,1H3,(H,23,24,25)
InChIKeyUNCKIGAYSRVTQH-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine (PubChem CID 53324509) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
PubChem CID53324509
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine
SMILESCOc1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)n1
InChIInChI=1S/C19H16F2N4O3/c1-26-18-24-14(13-3-2-7-22-11-13)10-17(25-18)23-8-6-12-4-5-15-16(9-12)28-19(20,21)27-15/h2-5,7,9-11H,6,8H2,1H3,(H,23,24,25)
InChIKeyUNCKIGAYSRVTQH-UHFFFAOYSA-N
XLogP3.52
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine (CID 53324509) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine is COc1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)n1.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is UNCKIGAYSRVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c1-26-18-24-14(13-3-2-7-22-11-13)10-17(25-18)23-8-6-12-4-5-15-16(9-12)28-19(20,21)27-15/h2-5,7,9-11H,6,8H2,1H3,(H,23,24,25).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 386.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-methoxy-6-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 53324509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).