4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C20H20N6O3 — CID 54586329

IUPAC4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4cn[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20N6O3/c1-27-16-9-14(10-17(28-2)19(16)29-3)24-20-21-7-6-18(25-20)23-13-5-4-12-11-22-26-15(12)8-13/h4-11H,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeySAAKKJZLPDZALH-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.87
Rot. Bonds7

About 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 54586329) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID54586329
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4cn[nH]c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20N6O3/c1-27-16-9-14(10-17(28-2)19(16)29-3)24-20-21-7-6-18(25-20)23-13-5-4-12-11-22-26-15(12)8-13/h4-11H,1-3H3,(H,22,26)(H2,21,23,24,25)
InChIKeySAAKKJZLPDZALH-UHFFFAOYSA-N
XLogP3.87
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 54586329) is 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3ccc4cn[nH]c4c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is SAAKKJZLPDZALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-27-16-9-14(10-17(28-2)19(16)29-3)24-20-21-7-6-18(25-20)23-13-5-4-12-11-22-26-15(12)8-13/h4-11H,1-3H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 392.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54586329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).