1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one

C26H20ClN5O3 — CID 139466273

IUPAC1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C26H20ClN5O3/c1-2-5-23(33)32-12-13-34-25-21(32)9-8-20-24(25)26(30-16-29-20)31-17-7-10-22(19(27)14-17)35-15-18-6-3-4-11-28-18/h3-4,6-11,14,16H,12-13,15H2,1H3,(H,29,30,31)
InChIKeyZXBZUTKMAKJGEG-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.75
Rot. Bonds5

About 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one

1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one (PubChem CID 139466273) has the molecular formula C26H20ClN5O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one
PubChem CID139466273
Molecular FormulaC26H20ClN5O3
Molecular Weight485.93 g/mol
Exact Mass485.13
IUPAC Name1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C26H20ClN5O3/c1-2-5-23(33)32-12-13-34-25-21(32)9-8-20-24(25)26(30-16-29-20)31-17-7-10-22(19(27)14-17)35-15-18-6-3-4-11-28-18/h3-4,6-11,14,16H,12-13,15H2,1H3,(H,29,30,31)
InChIKeyZXBZUTKMAKJGEG-UHFFFAOYSA-N
XLogP4.75
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one?
The IUPAC name of 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one (CID 139466273) is 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one?
The canonical SMILES for 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one is CC#CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one?
The InChIKey is ZXBZUTKMAKJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3/c1-2-5-23(33)32-12-13-34-25-21(32)9-8-20-24(25)26(30-16-29-20)31-17-7-10-22(19(27)14-17)35-15-18-6-3-4-11-28-18/h3-4,6-11,14,16H,12-13,15H2,1H3,(H,29,30,31).
What are the key properties of 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one?
1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one has a molecular weight of 485.93 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-yn-1-one is sourced from PubChem (CID 139466273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).