4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

C18H16F3N3O3 — CID 3235893

IUPAC4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC
InChIInChI=1S/C18H16F3N3O3/c1-25-14-6-5-11(8-15(14)26-2)13-9-16(18(19,20)21)24-17(23-13)22-10-12-4-3-7-27-12/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKeyISQQSVMQLWWXCH-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.38
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine

4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 3235893) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID3235893
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC
InChIInChI=1S/C18H16F3N3O3/c1-25-14-6-5-11(8-15(14)26-2)13-9-16(18(19,20)21)24-17(23-13)22-10-12-4-3-7-27-12/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKeyISQQSVMQLWWXCH-UHFFFAOYSA-N
XLogP4.38
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 3235893) is 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ISQQSVMQLWWXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-25-14-6-5-11(8-15(14)26-2)13-9-16(18(19,20)21)24-17(23-13)22-10-12-4-3-7-27-12/h3-9H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 379.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 3235893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).