4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C21H19F3N6O — CID 54672931

IUPAC4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C
InChIInChI=1S/C21H19F3N6O/c1-13-17-9-6-15(12-18(17)28-30(13)3)29(2)19-10-11-25-20(27-19)26-14-4-7-16(8-5-14)31-21(22,23)24/h4-12H,1-3H3,(H,25,26,27)
InChIKeyODPHGTPEDUIRRB-UHFFFAOYSA-N
MW428.42 g/mol
LogP5.08
Rot. Bonds5

About 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 54672931) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID54672931
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C
InChIInChI=1S/C21H19F3N6O/c1-13-17-9-6-15(12-18(17)28-30(13)3)29(2)19-10-11-25-20(27-19)26-14-4-7-16(8-5-14)31-21(22,23)24/h4-12H,1-3H3,(H,25,26,27)
InChIKeyODPHGTPEDUIRRB-UHFFFAOYSA-N
XLogP5.08
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 54672931) is 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is Cc1c2ccc(N(C)c3ccnc(Nc4ccc(OC(F)(F)F)cc4)n3)cc2nn1C.
What is the InChIKey of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ODPHGTPEDUIRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-17-9-6-15(12-18(17)28-30(13)3)29(2)19-10-11-25-20(27-19)26-14-4-7-16(8-5-14)31-21(22,23)24/h4-12H,1-3H3,(H,25,26,27).
What are the key properties of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 428.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 54672931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).