4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

C16H11ClF3N3O — CID 2052764

IUPAC4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCc2ccco2)n1
InChIInChI=1S/C16H11ClF3N3O/c17-11-5-3-10(4-6-11)13-8-14(16(18,19)20)23-15(22-13)21-9-12-2-1-7-24-12/h1-8H,9H2,(H,21,22,23)
InChIKeyVQYDUGIGFPNBAI-UHFFFAOYSA-N
MW353.73 g/mol
LogP5.02
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 2052764) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID2052764
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCc2ccco2)n1
InChIInChI=1S/C16H11ClF3N3O/c17-11-5-3-10(4-6-11)13-8-14(16(18,19)20)23-15(22-13)21-9-12-2-1-7-24-12/h1-8H,9H2,(H,21,22,23)
InChIKeyVQYDUGIGFPNBAI-UHFFFAOYSA-N
XLogP5.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 2052764) is 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(NCc2ccco2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VQYDUGIGFPNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c17-11-5-3-10(4-6-11)13-8-14(16(18,19)20)23-15(22-13)21-9-12-2-1-7-24-12/h1-8H,9H2,(H,21,22,23).
What are the key properties of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 353.73 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 2052764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).