2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide

C25H24FN7O4 — CID 66760736

IUPAC2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)/N=C/N1CCOCC1
InChIInChI=1S/C25H24FN7O4/c26-20-14-28-25(32-24(20)30-19-4-5-21-22(13-19)37-11-10-36-21)31-18-3-1-2-17(12-18)27-15-23(34)29-16-33-6-8-35-9-7-33/h1-5,12-16H,6-11H2,(H2,28,30,31,32)/b27-15+,29-16+
InChIKeyOXRMIMLXHIGYKH-KSSHUENESA-N
MW505.51 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide (PubChem CID 66760736) has the molecular formula C25H24FN7O4 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide.

Molecular Properties

Compound Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide
PubChem CID66760736
Molecular FormulaC25H24FN7O4
Molecular Weight505.51 g/mol
Exact Mass505.19
IUPAC Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)/N=C/N1CCOCC1
InChIInChI=1S/C25H24FN7O4/c26-20-14-28-25(32-24(20)30-19-4-5-21-22(13-19)37-11-10-36-21)31-18-3-1-2-17(12-18)27-15-23(34)29-16-33-6-8-35-9-7-33/h1-5,12-16H,6-11H2,(H2,28,30,31,32)/b27-15+,29-16+
InChIKeyOXRMIMLXHIGYKH-KSSHUENESA-N
XLogP3.46
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide?
The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide (CID 66760736) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide.
What is the SMILES notation for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide?
The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)/N=C/N1CCOCC1.
What is the InChIKey of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide?
The InChIKey is OXRMIMLXHIGYKH-KSSHUENESA-N. The full InChI is InChI=1S/C25H24FN7O4/c26-20-14-28-25(32-24(20)30-19-4-5-21-22(13-19)37-11-10-36-21)31-18-3-1-2-17(12-18)27-15-23(34)29-16-33-6-8-35-9-7-33/h1-5,12-16H,6-11H2,(H2,28,30,31,32)/b27-15+,29-16+.
What are the key properties of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide?
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide has a molecular weight of 505.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide is sourced from PubChem (CID 66760736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).