1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one

C17H13BrN4O — CID 44564026

IUPAC1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H13BrN4O/c1-2-14(23)7-13-8-15-16(9-19-13)20-10-21-17(15)22-12-5-3-4-11(18)6-12/h2-6,8-10H,1,7H2,(H,20,21,22)
InChIKeyAQMRDIZFWYYMBQ-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.83
Rot. Bonds5

About 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one

1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one (PubChem CID 44564026) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one
PubChem CID44564026
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H13BrN4O/c1-2-14(23)7-13-8-15-16(9-19-13)20-10-21-17(15)22-12-5-3-4-11(18)6-12/h2-6,8-10H,1,7H2,(H,20,21,22)
InChIKeyAQMRDIZFWYYMBQ-UHFFFAOYSA-N
XLogP3.83
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pd 158780
CID 4707
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
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
(2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}but-2-enamide
CID 5329072
N-(3-bromophenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 5328249
N-{4-[(3-bromophenyl)amino]pyrido[4,3-d]pyrimidin-7-yl}acetamide
CID 5328250
N-(3-bromophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 5328257
N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 5328260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one?
The IUPAC name of 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one (CID 44564026) is 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one.
What is the SMILES notation for 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one?
The canonical SMILES for 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one is C=CC(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one?
The InChIKey is AQMRDIZFWYYMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-2-14(23)7-13-8-15-16(9-19-13)20-10-21-17(15)22-12-5-3-4-11(18)6-12/h2-6,8-10H,1,7H2,(H,20,21,22).
What are the key properties of 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one?
1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one has a molecular weight of 369.22 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-3-en-2-one is sourced from PubChem (CID 44564026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).