N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

C21H19F3N4O — CID 71204058

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)Cc2cccc(CNc3ccnc(-c4cncc(C(F)(F)F)c4)n3)c2O1
InChIInChI=1S/C21H19F3N4O/c1-20(2)9-13-4-3-5-14(18(13)29-20)11-27-17-6-7-26-19(28-17)15-8-16(12-25-10-15)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27,28)
InChIKeyCYFVIWKJOSOTDO-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.88
Rot. Bonds4

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 71204058) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID71204058
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)Cc2cccc(CNc3ccnc(-c4cncc(C(F)(F)F)c4)n3)c2O1
InChIInChI=1S/C21H19F3N4O/c1-20(2)9-13-4-3-5-14(18(13)29-20)11-27-17-6-7-26-19(28-17)15-8-16(12-25-10-15)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27,28)
InChIKeyCYFVIWKJOSOTDO-UHFFFAOYSA-N
XLogP4.88
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (CID 71204058) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is CC1(C)Cc2cccc(CNc3ccnc(-c4cncc(C(F)(F)F)c4)n3)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is CYFVIWKJOSOTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-20(2)9-13-4-3-5-14(18(13)29-20)11-27-17-6-7-26-19(28-17)15-8-16(12-25-10-15)21(22,23)24/h3-8,10,12H,9,11H2,1-2H3,(H,26,27,28).
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 400.40 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 71204058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).