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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Related Compounds

Pd 158780
CID 4707
4-N-(3-bromophenyl)-7-N-methylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328252
4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328253
4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328258
4-N-(3-bromophenyl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328261
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 5g
CID 5328340
4-[(3-Bromophenyl)amino]-6-[(2-hydroxyethyl)amino]-pyrido[3,4-d]pyrimidine
CID 5328350
4-[(3-Bromophenyl)amino]-6-[(2,3-dihydroxypropyl)-amino]pyrido[3,4-d]pyrimidine
CID 5328352
4-[(3-Bromophenyl)amino]-6-[N-(2,3-dihydroxypropyl)-N-methylamino]pyrido[3,4-d]pyrimidine
CID 5328353
4-[(3-Bromophenyl)amino]6-[(3-morpholinopropyl)amino]pyrido[3,4-d]pyrimidine
CID 5328361
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}prop-2-enamide
CID 5329069
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-N-methylprop-2-enamide
CID 5329070

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).