2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol

C15H14BrN5O — CID 5328350

IUPAC2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESOCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-7-14(17-4-5-22)18-8-13(12)19-9-20-15/h1-3,6-9,22H,4-5H2,(H,17,18)(H,19,20,21)
InChIKeyBSMQFXOOMVGQQY-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.94
Rot. Bonds5

About 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol

2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 5328350) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID5328350
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESOCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-7-14(17-4-5-22)18-8-13(12)19-9-20-15/h1-3,6-9,22H,4-5H2,(H,17,18)(H,19,20,21)
InChIKeyBSMQFXOOMVGQQY-UHFFFAOYSA-N
XLogP2.94
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol (CID 5328350) is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol is OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is BSMQFXOOMVGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-7-14(17-4-5-22)18-8-13(12)19-9-20-15/h1-3,6-9,22H,4-5H2,(H,17,18)(H,19,20,21).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 360.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 5328350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).