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2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C24H23FN6O4 — CID 11648621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1
InChIInChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyGEGVVBNSDBDJGO-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.34
Rot. Bonds8

About 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 11648621) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID11648621
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1
InChIInChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyGEGVVBNSDBDJGO-UHFFFAOYSA-N
XLogP3.34
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 11648621) is 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C3CC3)O4)n2)c1.
What is the InChIKey of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is GEGVVBNSDBDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-26-20(32)12-34-16-4-2-3-14(9-16)29-24-27-11-17(25)22(31-24)28-15-7-8-19-18(10-15)30-23(33)21(35-19)13-5-6-13/h2-4,7-11,13,21H,5-6,12H2,1H3,(H,26,32)(H,30,33)(H2,27,28,29,31).
What are the key properties of 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 478.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(2-cyclopropyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 11648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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