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

C20H17F3N6O — CID 56649403

IUPAC4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O/c1-28-12-13-3-6-15(11-17(13)27-28)29(2)18-9-10-24-19(26-18)25-14-4-7-16(8-5-14)30-20(21,22)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeyTVLKSGDRIZGJII-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.77
Rot. Bonds5

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

4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 56649403) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID56649403
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O/c1-28-12-13-3-6-15(11-17(13)27-28)29(2)18-9-10-24-19(26-18)25-14-4-7-16(8-5-14)30-20(21,22)23/h3-12H,1-2H3,(H,24,25,26)
InChIKeyTVLKSGDRIZGJII-UHFFFAOYSA-N
XLogP4.77
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 56649403) is 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is TVLKSGDRIZGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-28-12-13-3-6-15(11-17(13)27-28)29(2)18-9-10-24-19(26-18)25-14-4-7-16(8-5-14)30-20(21,22)23/h3-12H,1-2H3,(H,24,25,26).
What are the key properties of 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 414.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-methylindazol-6-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56649403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).