(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-morpholin-4-ylbut-2-en-1-one

C30H29ClN6O4 — CID 155755892

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN6O4/c31-23-18-21(6-9-26(23)41-19-22-4-1-2-10-32-22)35-30-28-24(33-20-34-30)7-8-25-29(28)40-17-14-37(25)27(38)5-3-11-36-12-15-39-16-13-36/h1-10,18,20H,11-17,19H2,(H,33,34,35)/b5-3+
InChIKeyDWRGCPDFHIUPFB-HWKANZROSA-N
MW573.05 g/mol
LogP4.61
Rot. Bonds8

About (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one (PubChem CID 155755892) has the molecular formula C30H29ClN6O4 and a molecular weight of 573.05 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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one
PubChem CID155755892
Molecular FormulaC30H29ClN6O4
Molecular Weight573.05 g/mol
Exact Mass572.19
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C30H29ClN6O4/c31-23-18-21(6-9-26(23)41-19-22-4-1-2-10-32-22)35-30-28-24(33-20-34-30)7-8-25-29(28)40-17-14-37(25)27(38)5-3-11-36-12-15-39-16-13-36/h1-10,18,20H,11-17,19H2,(H,33,34,35)/b5-3+
InChIKeyDWRGCPDFHIUPFB-HWKANZROSA-N
XLogP4.61
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.61
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-morpholin-4-ylbut-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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one (CID 155755892) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-morpholin-4-ylbut-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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one is O=C(/C=C/CN1CCOCC1)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-morpholin-4-ylbut-2-en-1-one?
The InChIKey is DWRGCPDFHIUPFB-HWKANZROSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c31-23-18-21(6-9-26(23)41-19-22-4-1-2-10-32-22)35-30-28-24(33-20-34-30)7-8-25-29(28)40-17-14-37(25)27(38)5-3-11-36-12-15-39-16-13-36/h1-10,18,20H,11-17,19H2,(H,33,34,35)/b5-3+.
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-morpholin-4-ylbut-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-morpholin-4-ylbut-2-en-1-one has a molecular weight of 573.05 g/mol, XLogP of 4.61, 8 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-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 155755892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).