N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

C19H14F3N3O2 — CID 10429408

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-3-1-12(2-4-13)15-10-18(24-11-23-15)25-14-5-6-16-17(9-14)27-8-7-26-16/h1-6,9-11H,7-8H2,(H,23,24,25)
InChIKeyKOXDEKQHVGXXDD-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.68
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 10429408) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID10429408
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-3-1-12(2-4-13)15-10-18(24-11-23-15)25-14-5-6-16-17(9-14)27-8-7-26-16/h1-6,9-11H,7-8H2,(H,23,24,25)
InChIKeyKOXDEKQHVGXXDD-UHFFFAOYSA-N
XLogP4.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 176870
CID 176870
CID 176871
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CID 22024915
CID 22024915
CID 3794
CID 3794
CID 6926621
CID 6926621
CID 3798
CID 3798
CID 5328201
CID 5328201
CID 5687
CID 5687
CID 1474853
CID 1474853
CID 5328202
CID 5328202
CID 1474877
CID 1474877
CID 1474883
CID 1474883

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 10429408) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is FC(F)(F)c1ccc(-c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is KOXDEKQHVGXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)13-3-1-12(2-4-13)15-10-18(24-11-23-15)25-14-5-6-16-17(9-14)27-8-7-26-16/h1-6,9-11H,7-8H2,(H,23,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 373.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 10429408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).