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

C18H15BrN4O — CID 44564063

IUPAC(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H15BrN4O/c1-2-4-15(24)8-14-9-16-17(10-20-14)21-11-22-18(16)23-13-6-3-5-12(19)7-13/h2-7,9-11H,8H2,1H3,(H,21,22,23)/b4-2+
InChIKeyHHNDBIRJOUXEKG-DUXPYHPUSA-N
MW383.25 g/mol
LogP4.22
Rot. Bonds5

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

(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one (PubChem CID 44564063) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one
PubChem CID44564063
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H15BrN4O/c1-2-4-15(24)8-14-9-16-17(10-20-14)21-11-22-18(16)23-13-6-3-5-12(19)7-13/h2-7,9-11H,8H2,1H3,(H,21,22,23)/b4-2+
InChIKeyHHNDBIRJOUXEKG-DUXPYHPUSA-N
XLogP4.22
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 ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one (CID 44564063) is (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one is C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one?
The InChIKey is HHNDBIRJOUXEKG-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-2-4-15(24)8-14-9-16-17(10-20-14)21-11-22-18(16)23-13-6-3-5-12(19)7-13/h2-7,9-11H,8H2,1H3,(H,21,22,23)/b4-2+.
What are the key properties of (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one?
(E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one has a molecular weight of 383.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 44564063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).