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

C15H14BrN5O — CID 5328298

IUPAC2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol
SMILESOCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(17-4-5-22)7-13(12)19-9-20-15/h1-3,6-9,22H,4-5H2,(H,17,18)(H,19,20,21)
InChIKeyBGHDMTQKOHCXGS-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.94
Rot. Bonds5

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

2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol (PubChem CID 5328298) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol
PubChem CID5328298
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC Name2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol
SMILESOCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIInChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(17-4-5-22)7-13(12)19-9-20-15/h1-3,6-9,22H,4-5H2,(H,17,18)(H,19,20,21)
InChIKeyBGHDMTQKOHCXGS-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[4,3-d]pyrimidin-7-yl]amino]ethanol?
The IUPAC name of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol (CID 5328298) is 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol is OCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1.
What is the InChIKey of 2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]ethanol?
The InChIKey is BGHDMTQKOHCXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c16-10-2-1-3-11(6-10)21-15-12-8-18-14(17-4-5-22)7-13(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[4,3-d]pyrimidin-7-yl]amino]ethanol?
2-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-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[4,3-d]pyrimidin-7-yl]amino]ethanol is sourced from PubChem (CID 5328298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).