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JNRAEUXPXLPWKR-UHFFFAOYSA-N

C20H17F3N4O3 — CID 118905859

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3/c1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27)
InChIKeyJNRAEUXPXLPWKR-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.76
Rot. Bonds5

About JNRAEUXPXLPWKR-UHFFFAOYSA-N

JNRAEUXPXLPWKR-UHFFFAOYSA-N (PubChem CID 118905859) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound NameJNRAEUXPXLPWKR-UHFFFAOYSA-N
PubChem CID118905859
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3/c1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27)
InChIKeyJNRAEUXPXLPWKR-UHFFFAOYSA-N
XLogP4.76
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of JNRAEUXPXLPWKR-UHFFFAOYSA-N?
The IUPAC name of JNRAEUXPXLPWKR-UHFFFAOYSA-N (CID 118905859) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for JNRAEUXPXLPWKR-UHFFFAOYSA-N?
The canonical SMILES for JNRAEUXPXLPWKR-UHFFFAOYSA-N is COc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2C(F)(F)F)c1.
What is the InChIKey of JNRAEUXPXLPWKR-UHFFFAOYSA-N?
The InChIKey is JNRAEUXPXLPWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-28-14-4-2-3-12(9-14)25-18-15(20(21,22)23)11-24-19(27-18)26-13-5-6-16-17(10-13)30-8-7-29-16/h2-6,9-11H,7-8H2,1H3,(H2,24,25,26,27).
What are the key properties of JNRAEUXPXLPWKR-UHFFFAOYSA-N?
JNRAEUXPXLPWKR-UHFFFAOYSA-N has a molecular weight of 418.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for JNRAEUXPXLPWKR-UHFFFAOYSA-N is sourced from PubChem (CID 118905859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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