5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C20H20F3N7O2 — CID 167953874

IUPAC5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ncccn2)nc(NC2CN(c3ccncc3)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N7.C2HF3O2/c1-12-13(2)22-18(17-20-6-3-7-21-17)24-16(12)23-14-10-25(11-14)15-4-8-19-9-5-15;3-2(4,5)1(6)7/h3-9,14H,10-11H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyNKDSNAOOMWJMLK-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.88
Rot. Bonds4

About 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167953874) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167953874
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ncccn2)nc(NC2CN(c3ccncc3)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N7.C2HF3O2/c1-12-13(2)22-18(17-20-6-3-7-21-17)24-16(12)23-14-10-25(11-14)15-4-8-19-9-5-15;3-2(4,5)1(6)7/h3-9,14H,10-11H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyNKDSNAOOMWJMLK-UHFFFAOYSA-N
XLogP2.88
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 167953874) is 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1nc(-c2ncccn2)nc(NC2CN(c3ccncc3)C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NKDSNAOOMWJMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7.C2HF3O2/c1-12-13(2)22-18(17-20-6-3-7-21-17)24-16(12)23-14-10-25(11-14)15-4-8-19-9-5-15;3-2(4,5)1(6)7/h3-9,14H,10-11H2,1-2H3,(H,22,23,24);(H,6,7).
What are the key properties of 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 447.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(1-pyridin-4-ylazetidin-3-yl)-2-pyrimidin-2-ylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).