2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol

C17H18BrN5O2 — CID 5328303

IUPAC2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C17H18BrN5O2/c18-12-2-1-3-13(8-12)22-17-14-10-19-16(9-15(14)20-11-21-17)23(4-6-24)5-7-25/h1-3,8-11,24-25H,4-7H2,(H,20,21,22)
InChIKeyLYENTQSFLVZYRJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.32
Rot. Bonds7

About 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol

2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 5328303) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID5328303
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C17H18BrN5O2/c18-12-2-1-3-13(8-12)22-17-14-10-19-16(9-15(14)20-11-21-17)23(4-6-24)5-7-25/h1-3,8-11,24-25H,4-7H2,(H,20,21,22)
InChIKeyLYENTQSFLVZYRJ-UHFFFAOYSA-N
XLogP2.32
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol (CID 5328303) is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is LYENTQSFLVZYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c18-12-2-1-3-13(8-12)22-17-14-10-19-16(9-15(14)20-11-21-17)23(4-6-24)5-7-25/h1-3,8-11,24-25H,4-7H2,(H,20,21,22).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 404.27 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 5328303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).