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

C15H13BrN4O3S — CID 5329095

IUPAC2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol
SMILESO=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H13BrN4O3S/c16-10-2-1-3-11(6-10)20-15-12-7-14(24(22,23)5-4-21)17-8-13(12)18-9-19-15/h1-3,6-9,21H,4-5H2,(H,18,19,20)
InChIKeyXMBAKOAIBDXONF-UHFFFAOYSA-N
MW409.27 g/mol
LogP2.30
Rot. Bonds5

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

2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol (PubChem CID 5329095) has the molecular formula C15H13BrN4O3S and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol
PubChem CID5329095
Molecular FormulaC15H13BrN4O3S
Molecular Weight409.27 g/mol
Exact Mass407.99
IUPAC Name2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol
SMILESO=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H13BrN4O3S/c16-10-2-1-3-11(6-10)20-15-12-7-14(24(22,23)5-4-21)17-8-13(12)18-9-19-15/h1-3,6-9,21H,4-5H2,(H,18,19,20)
InChIKeyXMBAKOAIBDXONF-UHFFFAOYSA-N
XLogP2.30
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-Bromophenyl)amino]-6-[(2-hydroxyethyl)amino]-pyrido[3,4-d]pyrimidine
CID 5328350
4-[(3-Bromophenyl)amino]-6-[N-(2-hydroxyethyl)-N-methylamino]pyrido[3,4-d]pyrimidine
CID 5328351
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}ethene-1-sulfonamide
CID 5329093
4-Anilinopyrido[3,4-d]pyrimidine 35
CID 5329096
4-[(3-Bromophenyl)amino]-6-[[2-[N,N-bis(2-hydroxyethyl)amino]ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328363
4-[(3-Bromophenyl)amino]-6-[[3-[N,N-bis(2-hydroxyethyl)amino]propyl]amino]pyrido[3,4-d]pyrimidine
CID 5328364
4-Anilinopyrido[3,4-d]pyrimidine 36
CID 5329097
2-({4-[(3-Bromophenyl)amino]pyrido[4,3-d]pyrimidin-7-yl}amino)ethane-1-sulfonic acid
CID 5328325
4-[(3-Bromophenyl)amino]-6-[[2-[N-(2-hydroxyethyl)-methylamino]ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328358
2-[2-Bromo-6-(pyrido[4,3-d]pyrimidin-4-ylamino)anilino]ethanesulfonic acid
CID 44457080
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-1-hydroxymethanesulfonamide
CID 44564270
N-(4-bromophenyl)-2-prop-2-ynylsulfanylpyrido[3,4-d]pyrimidin-4-amine
CID 168298509

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol?
The IUPAC name of 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol (CID 5329095) is 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol.
What is the SMILES notation for 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol?
The canonical SMILES for 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol is O=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol?
The InChIKey is XMBAKOAIBDXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3S/c16-10-2-1-3-11(6-10)20-15-12-7-14(24(22,23)5-4-21)17-8-13(12)18-9-19-15/h1-3,6-9,21H,4-5H2,(H,18,19,20).
What are the key properties of 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol?
2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol has a molecular weight of 409.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]sulfonylethanol is sourced from PubChem (CID 5329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).