2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

C21H22BrN5O4 — CID 118905689

IUPAC2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H22BrN5O4/c1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,23,28)(H2,24,25,26,27)
InChIKeyVPALTONRQJGXKI-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.11
Rot. Bonds8

About 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118905689) has the molecular formula C21H22BrN5O4 and a molecular weight of 488.34 g/mol. Its IUPAC name is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118905689
Molecular FormulaC21H22BrN5O4
Molecular Weight488.34 g/mol
Exact Mass487.09
IUPAC Name2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C21H22BrN5O4/c1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,23,28)(H2,24,25,26,27)
InChIKeyVPALTONRQJGXKI-UHFFFAOYSA-N
XLogP4.11
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118905689) is 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is VPALTONRQJGXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O4/c1-23-20(28)13-7-5-6-8-15(13)26-19-14(22)11-24-21(27-19)25-12-9-16(29-2)18(31-4)17(10-12)30-3/h5-11H,1-4H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 488.34 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118905689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).