6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol

C34H26F6N8O4 — CID 136623275

IUPAC6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol
SMILESCOc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1OC.Oc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1O
InChIInChI=1S/C18H15F3N4O2.C16H11F3N4O2/c1-26-15-4-3-11(7-16(15)27-2)14-8-17(24-10-23-14)25-13-5-6-22-9-12(13)18(19,20)21;17-16(18,19)10-7-20-4-3-11(10)23-15-6-12(21-8-22-15)9-1-2-13(24)14(25)5-9/h3-10H,1-2H3,(H,22,23,24,25);1-8,24-25H,(H,20,21,22,23)
InChIKeyMMGUHOORYLHCJY-UHFFFAOYSA-N
MW724.62 g/mol
LogP8.03
Rot. Bonds8

About 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol

6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol (PubChem CID 136623275) has the molecular formula C34H26F6N8O4 and a molecular weight of 724.62 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol
PubChem CID136623275
Molecular FormulaC34H26F6N8O4
Molecular Weight724.62 g/mol
Exact Mass724.20
IUPAC Name6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol
SMILESCOc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1OC.Oc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1O
InChIInChI=1S/C18H15F3N4O2.C16H11F3N4O2/c1-26-15-4-3-11(7-16(15)27-2)14-8-17(24-10-23-14)25-13-5-6-22-9-12(13)18(19,20)21;17-16(18,19)10-7-20-4-3-11(10)23-15-6-12(21-8-22-15)9-1-2-13(24)14(25)5-9/h3-10H,1-2H3,(H,22,23,24,25);1-8,24-25H,(H,20,21,22,23)
InChIKeyMMGUHOORYLHCJY-UHFFFAOYSA-N
XLogP8.03
TPSA160.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.62
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol (CID 136623275) is 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol is COc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1OC.Oc1ccc(-c2cc(Nc3ccncc3C(F)(F)F)ncn2)cc1O.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol?
The InChIKey is MMGUHOORYLHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2.C16H11F3N4O2/c1-26-15-4-3-11(7-16(15)27-2)14-8-17(24-10-23-14)25-13-5-6-22-9-12(13)18(19,20)21;17-16(18,19)10-7-20-4-3-11(10)23-15-6-12(21-8-22-15)9-1-2-13(24)14(25)5-9/h3-10H,1-2H3,(H,22,23,24,25);1-8,24-25H,(H,20,21,22,23).
What are the key properties of 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol?
6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol has a molecular weight of 724.62 g/mol, XLogP of 8.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-amine;4-[6-[[3-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-4-yl]benzene-1,2-diol is sourced from PubChem (CID 136623275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).