4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

C21H22N6O — CID 54673096

IUPAC4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIInChI=1S/C21H22N6O/c1-14-18-9-8-16(13-19(18)25-27(14)3)26(2)20-10-11-22-21(24-20)23-15-6-5-7-17(12-15)28-4/h5-13H,1-4H3,(H,22,23,24)
InChIKeySNXQWFNOQWGART-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.19
Rot. Bonds5

About 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine

4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 54673096) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID54673096
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
InChIInChI=1S/C21H22N6O/c1-14-18-9-8-16(13-19(18)25-27(14)3)26(2)20-10-11-22-21(24-20)23-15-6-5-7-17(12-15)28-4/h5-13H,1-4H3,(H,22,23,24)
InChIKeySNXQWFNOQWGART-UHFFFAOYSA-N
XLogP4.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.19
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)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine (CID 54673096) is 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is COc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1.
What is the InChIKey of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is SNXQWFNOQWGART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-18-9-8-16(13-19(18)25-27(14)3)26(2)20-10-11-22-21(24-20)23-15-6-5-7-17(12-15)28-4/h5-13H,1-4H3,(H,22,23,24).
What are the key properties of 4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine?
4-N-(2,3-dimethylindazol-6-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 374.45 g/mol, XLogP of 4.19, 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)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 54673096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).