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

C16H16BrN5O — CID 5328351

IUPAC2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H16BrN5O/c1-22(5-6-23)15-8-13-14(9-18-15)19-10-20-16(13)21-12-4-2-3-11(17)7-12/h2-4,7-10,23H,5-6H2,1H3,(H,19,20,21)
InChIKeyFJHAVJDRZOHMAT-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.96
Rot. Bonds5

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

2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol (PubChem CID 5328351) has the molecular formula C16H16BrN5O and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol
PubChem CID5328351
Molecular FormulaC16H16BrN5O
Molecular Weight374.24 g/mol
Exact Mass373.05
IUPAC Name2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C16H16BrN5O/c1-22(5-6-23)15-8-13-14(9-18-15)19-10-20-16(13)21-12-4-2-3-11(17)7-12/h2-4,7-10,23H,5-6H2,1H3,(H,19,20,21)
InChIKeyFJHAVJDRZOHMAT-UHFFFAOYSA-N
XLogP2.96
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
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]-methylamino]ethanol?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol (CID 5328351) is 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol is CN(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol?
The InChIKey is FJHAVJDRZOHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O/c1-22(5-6-23)15-8-13-14(9-18-15)19-10-20-16(13)21-12-4-2-3-11(17)7-12/h2-4,7-10,23H,5-6H2,1H3,(H,19,20,21).
What are the key properties of 2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol?
2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-methylamino]ethanol has a molecular weight of 374.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 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]-methylamino]ethanol is sourced from PubChem (CID 5328351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).