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

C18H15BrN4O — CID 44564031

IUPAC4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one
SMILESC=CC(=O)C(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H15BrN4O/c1-3-17(24)11(2)15-8-14-16(9-20-15)21-10-22-18(14)23-13-6-4-5-12(19)7-13/h3-11H,1H2,2H3,(H,21,22,23)
InChIKeyNRTDESOZDQQZNE-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.39
Rot. Bonds5

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

4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one (PubChem CID 44564031) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one.

Molecular Properties

Compound Name4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one
PubChem CID44564031
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one
SMILESC=CC(=O)C(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H15BrN4O/c1-3-17(24)11(2)15-8-14-16(9-20-15)21-10-22-18(14)23-13-6-4-5-12(19)7-13/h3-11H,1H2,2H3,(H,21,22,23)
InChIKeyNRTDESOZDQQZNE-UHFFFAOYSA-N
XLogP4.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.39
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)-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
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-{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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one?
The IUPAC name of 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one (CID 44564031) is 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one.
What is the SMILES notation for 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one?
The canonical SMILES for 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one is C=CC(=O)C(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one?
The InChIKey is NRTDESOZDQQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-3-17(24)11(2)15-8-14-16(9-20-15)21-10-22-18(14)23-13-6-4-5-12(19)7-13/h3-11H,1H2,2H3,(H,21,22,23).
What are the key properties of 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one?
4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one has a molecular weight of 383.25 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-1-en-3-one is sourced from PubChem (CID 44564031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).