2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone

C19H24BrN5O4 — CID 58539180

IUPAC2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Br
InChIInChI=1S/C19H24BrN5O4/c1-21-18-13(20)11-22-19(24-18)23-14-10-15(27-2)12(8-16(14)28-3)9-17(26)25-4-6-29-7-5-25/h8,10-11H,4-7,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyXOPJDSBTXSLNIU-UHFFFAOYSA-N
MW466.34 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone

2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone (PubChem CID 58539180) has the molecular formula C19H24BrN5O4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
PubChem CID58539180
Molecular FormulaC19H24BrN5O4
Molecular Weight466.34 g/mol
Exact Mass465.10
IUPAC Name2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
SMILESCNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Br
InChIInChI=1S/C19H24BrN5O4/c1-21-18-13(20)11-22-19(24-18)23-14-10-15(27-2)12(8-16(14)28-3)9-17(26)25-4-6-29-7-5-25/h8,10-11H,4-7,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyXOPJDSBTXSLNIU-UHFFFAOYSA-N
XLogP2.44
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone (CID 58539180) is 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone is CNc1nc(Nc2cc(OC)c(CC(=O)N3CCOCC3)cc2OC)ncc1Br.
What is the InChIKey of 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone?
The InChIKey is XOPJDSBTXSLNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O4/c1-21-18-13(20)11-22-19(24-18)23-14-10-15(27-2)12(8-16(14)28-3)9-17(26)25-4-6-29-7-5-25/h8,10-11H,4-7,9H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone?
2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone has a molecular weight of 466.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 58539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).