N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

C21H15F5N6 — CID 90315293

IUPACN-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCn1cc(-c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H15F5N6/c1-32-11-14(9-29-32)18-6-19(28-8-12-2-3-16(22)5-17(12)23)31-20(30-18)13-4-15(10-27-7-13)21(24,25)26/h2-7,9-11H,8H2,1H3,(H,28,30,31)
InChIKeyIGZIIZDVINCSHB-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.85
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine

N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 90315293) has the molecular formula C21H15F5N6 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID90315293
Molecular FormulaC21H15F5N6
Molecular Weight446.38 g/mol
Exact Mass446.13
IUPAC NameN-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCn1cc(-c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H15F5N6/c1-32-11-14(9-29-32)18-6-19(28-8-12-2-3-16(22)5-17(12)23)31-20(30-18)13-4-15(10-27-7-13)21(24,25)26/h2-7,9-11H,8H2,1H3,(H,28,30,31)
InChIKeyIGZIIZDVINCSHB-UHFFFAOYSA-N
XLogP4.85
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine (CID 90315293) is N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is Cn1cc(-c2cc(NCc3ccc(F)cc3F)nc(-c3cncc(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is IGZIIZDVINCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N6/c1-32-11-14(9-29-32)18-6-19(28-8-12-2-3-16(22)5-17(12)23)31-20(30-18)13-4-15(10-27-7-13)21(24,25)26/h2-7,9-11H,8H2,1H3,(H,28,30,31).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine?
N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 446.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 90315293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).