5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol

C21H22BrN5O2 — CID 155520238

IUPAC5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)cc1O
InChIInChI=1S/C21H22BrN5O2/c1-14-2-3-16(12-19(14)28)24-20-18(22)13-23-21(26-20)25-15-4-6-17(7-5-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyTXMGLEUIJZQRHV-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.58
Rot. Bonds5

About 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol

5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol (PubChem CID 155520238) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
PubChem CID155520238
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)cc1O
InChIInChI=1S/C21H22BrN5O2/c1-14-2-3-16(12-19(14)28)24-20-18(22)13-23-21(26-20)25-15-4-6-17(7-5-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyTXMGLEUIJZQRHV-UHFFFAOYSA-N
XLogP4.58
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The IUPAC name of 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol (CID 155520238) is 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol is Cc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)cc1O.
What is the InChIKey of 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The InChIKey is TXMGLEUIJZQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-14-2-3-16(12-19(14)28)24-20-18(22)13-23-21(26-20)25-15-4-6-17(7-5-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol?
5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol has a molecular weight of 456.34 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 155520238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).