(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C17H14BrN5O — CID 5329072

IUPAC(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H14BrN5O/c1-2-4-16(24)23-15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-3-5-11(18)7-12/h2-10H,1H3,(H,19,23,24)(H,20,21,22)/b4-2+
InChIKeyPCRKFWDIMUJRAW-DUXPYHPUSA-N
MW384.24 g/mol
LogP4.05
Rot. Bonds4

About (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 5329072) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID5329072
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H14BrN5O/c1-2-4-16(24)23-15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-3-5-11(18)7-12/h2-10H,1H3,(H,19,23,24)(H,20,21,22)/b4-2+
InChIKeyPCRKFWDIMUJRAW-DUXPYHPUSA-N
XLogP4.05
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.05
H-Bond Donors ≤ 52
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)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 5329072) is (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is PCRKFWDIMUJRAW-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-2-4-16(24)23-15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-3-5-11(18)7-12/h2-10H,1H3,(H,19,23,24)(H,20,21,22)/b4-2+.
What are the key properties of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 384.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 5329072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).