N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H20BrN5O3 — CID 57334160

IUPACN-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2Br)c1
InChIInChI=1S/C21H20BrN5O3/c1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-17-9-8-15(29-2)11-18(17)30-3/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyHPWXLWYAEGDGKI-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.87
Rot. Bonds8

About N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57334160) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57334160
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC NameN-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2Br)c1
InChIInChI=1S/C21H20BrN5O3/c1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-17-9-8-15(29-2)11-18(17)30-3/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyHPWXLWYAEGDGKI-UHFFFAOYSA-N
XLogP4.87
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57334160) is N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2Br)c1.
What is the InChIKey of N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HPWXLWYAEGDGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-17-9-8-15(29-2)11-18(17)30-3/h4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 470.33 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-(2,4-dimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57334160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).