4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C22H24N6O3 — CID 24941243

IUPAC4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyFLXGQDHYCWXTAI-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.20
Rot. Bonds7

About 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 24941243) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID24941243
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc(OC)c1OC
InChIInChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyFLXGQDHYCWXTAI-UHFFFAOYSA-N
XLogP4.20
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 24941243) is 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is FLXGQDHYCWXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 420.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).