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

C17H12BrClN4O — CID 44564065

IUPAC(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one
SMILESO=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H12BrClN4O/c18-11-2-1-3-12(6-11)23-17-15-8-13(7-14(24)4-5-19)20-9-16(15)21-10-22-17/h1-6,8-10H,7H2,(H,21,22,23)/b5-4-
InChIKeyVNDBFVRCUNHPOE-PLNGDYQASA-N
MW403.67 g/mol
LogP4.39
Rot. Bonds5

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

(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one (PubChem CID 44564065) has the molecular formula C17H12BrClN4O and a molecular weight of 403.67 g/mol. Its IUPAC name is (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one
PubChem CID44564065
Molecular FormulaC17H12BrClN4O
Molecular Weight403.67 g/mol
Exact Mass401.99
IUPAC Name(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one
SMILESO=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H12BrClN4O/c18-11-2-1-3-12(6-11)23-17-15-8-13(7-14(24)4-5-19)20-9-16(15)21-10-22-17/h1-6,8-10H,7H2,(H,21,22,23)/b5-4-
InChIKeyVNDBFVRCUNHPOE-PLNGDYQASA-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 ≤ 500403.67
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one?
The IUPAC name of (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one (CID 44564065) is (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one.
What is the SMILES notation for (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one?
The canonical SMILES for (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one is O=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one?
The InChIKey is VNDBFVRCUNHPOE-PLNGDYQASA-N. The full InChI is InChI=1S/C17H12BrClN4O/c18-11-2-1-3-12(6-11)23-17-15-8-13(7-14(24)4-5-19)20-9-16(15)21-10-22-17/h1-6,8-10H,7H2,(H,21,22,23)/b5-4-.
What are the key properties of (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one?
(Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one has a molecular weight of 403.67 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 (Z)-1-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-chlorobut-3-en-2-one is sourced from PubChem (CID 44564065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).