(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

C30H31ClN6O4 — CID 139474453

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
SMILESCOCCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H31ClN6O4/c1-36(14-16-39-2)13-5-7-27(38)37-15-17-40-29-25(37)10-9-24-28(29)30(34-20-33-24)35-21-8-11-26(23(31)18-21)41-19-22-6-3-4-12-32-22/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,34,35)/b7-5+
InChIKeyGSZMBQFLGBSBIO-FNORWQNLSA-N
MW575.07 g/mol
LogP4.86
Rot. Bonds11

About (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one

(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 139474453) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
PubChem CID139474453
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
SMILESCOCCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H31ClN6O4/c1-36(14-16-39-2)13-5-7-27(38)37-15-17-40-29-25(37)10-9-24-28(29)30(34-20-33-24)35-21-8-11-26(23(31)18-21)41-19-22-6-3-4-12-32-22/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,34,35)/b7-5+
InChIKeyGSZMBQFLGBSBIO-FNORWQNLSA-N
XLogP4.86
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.07
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (CID 139474453) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is COCCN(C)C/C=C/C(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
The InChIKey is GSZMBQFLGBSBIO-FNORWQNLSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c1-36(14-16-39-2)13-5-7-27(38)37-15-17-40-29-25(37)10-9-24-28(29)30(34-20-33-24)35-21-8-11-26(23(31)18-21)41-19-22-6-3-4-12-32-22/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,34,35)/b7-5+.
What are the key properties of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?
(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 575.07 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 139474453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).