4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

C17H12F3N3O3 — CID 3237302

IUPAC4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)15-7-12(10-3-4-13-14(6-10)26-9-25-13)22-16(23-15)21-8-11-2-1-5-24-11/h1-7H,8-9H2,(H,21,22,23)
InChIKeyZCMZVRCOBGOZTC-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.10
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 3237302) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID3237302
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)15-7-12(10-3-4-13-14(6-10)26-9-25-13)22-16(23-15)21-8-11-2-1-5-24-11/h1-7H,8-9H2,(H,21,22,23)
InChIKeyZCMZVRCOBGOZTC-UHFFFAOYSA-N
XLogP4.10
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 3237302) is 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZCMZVRCOBGOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)15-7-12(10-3-4-13-14(6-10)26-9-25-13)22-16(23-15)21-8-11-2-1-5-24-11/h1-7H,8-9H2,(H,21,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 363.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 3237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).