N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

C15H12BrN5O2S — CID 5329093

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20)
InChIKeyDECUBVXBHCLQNY-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.42
Rot. Bonds5

About N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (PubChem CID 5329093) has the molecular formula C15H12BrN5O2S and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
PubChem CID5329093
Molecular FormulaC15H12BrN5O2S
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20)
InChIKeyDECUBVXBHCLQNY-UHFFFAOYSA-N
XLogP3.42
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.42
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-[(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
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 N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide (CID 5329093) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
The InChIKey is DECUBVXBHCLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S/c1-2-24(22,23)21-14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,17,21)(H,18,19,20).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide has a molecular weight of 406.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide is sourced from PubChem (CID 5329093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).