N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H19FN6O2 — CID 59174382

IUPACN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)NCCO4)ncc2F)c1
InChIInChI=1S/C21H19FN6O2/c1-2-19(29)25-13-4-3-5-14(10-13)26-20-16(22)12-24-21(28-20)27-15-6-7-18-17(11-15)23-8-9-30-18/h2-7,10-12,23H,1,8-9H2,(H,25,29)(H2,24,26,27,28)
InChIKeyXBKUZAHBOAJCHX-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.03
Rot. Bonds6

About N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174382) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174382
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)NCCO4)ncc2F)c1
InChIInChI=1S/C21H19FN6O2/c1-2-19(29)25-13-4-3-5-14(10-13)26-20-16(22)12-24-21(28-20)27-15-6-7-18-17(11-15)23-8-9-30-18/h2-7,10-12,23H,1,8-9H2,(H,25,29)(H2,24,26,27,28)
InChIKeyXBKUZAHBOAJCHX-UHFFFAOYSA-N
XLogP4.03
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174382) is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)NCCO4)ncc2F)c1.
What is the InChIKey of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XBKUZAHBOAJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-2-19(29)25-13-4-3-5-14(10-13)26-20-16(22)12-24-21(28-20)27-15-6-7-18-17(11-15)23-8-9-30-18/h2-7,10-12,23H,1,8-9H2,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 406.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).