4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H20N6O3 — CID 20826992

IUPAC4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4nccnc4c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H20N6O3/c1-28-17-11-14(12-18(29-2)20(17)30-3)26-21-24-7-6-19(27-21)25-13-4-5-15-16(10-13)23-9-8-22-15/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyKUUPDPUKVLILKM-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.93
Rot. Bonds7

About 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 20826992) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID20826992
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3ccc4nccnc4c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H20N6O3/c1-28-17-11-14(12-18(29-2)20(17)30-3)26-21-24-7-6-19(27-21)25-13-4-5-15-16(10-13)23-9-8-22-15/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyKUUPDPUKVLILKM-UHFFFAOYSA-N
XLogP3.93
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 20826992) is 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3ccc4nccnc4c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is KUUPDPUKVLILKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-28-17-11-14(12-18(29-2)20(17)30-3)26-21-24-7-6-19(27-21)25-13-4-5-15-16(10-13)23-9-8-22-15/h4-12H,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 404.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-quinoxalin-6-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 20826992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).