2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one

C16H16F2N4O3 — CID 137158280

IUPAC2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCOCC2)nc(Cc2nc3c(o2)C(F)C(F)C=C3)[nH]1
InChIInChI=1S/C16H16F2N4O3/c17-9-1-2-10-16(15(9)18)25-14(19-10)7-11-20-12(8-13(23)21-11)22-3-5-24-6-4-22/h1-2,8-9,15H,3-7H2,(H,20,21,23)
InChIKeyFHJIXYICYICURC-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.56
Rot. Bonds3

About 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one

2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 137158280) has the molecular formula C16H16F2N4O3 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID137158280
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCOCC2)nc(Cc2nc3c(o2)C(F)C(F)C=C3)[nH]1
InChIInChI=1S/C16H16F2N4O3/c17-9-1-2-10-16(15(9)18)25-14(19-10)7-11-20-12(8-13(23)21-11)22-3-5-24-6-4-22/h1-2,8-9,15H,3-7H2,(H,20,21,23)
InChIKeyFHJIXYICYICURC-UHFFFAOYSA-N
XLogP1.56
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one (CID 137158280) is 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one is O=c1cc(N2CCOCC2)nc(Cc2nc3c(o2)C(F)C(F)C=C3)[nH]1.
What is the InChIKey of 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is FHJIXYICYICURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c17-9-1-2-10-16(15(9)18)25-14(19-10)7-11-20-12(8-13(23)21-11)22-3-5-24-6-4-22/h1-2,8-9,15H,3-7H2,(H,20,21,23).
What are the key properties of 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 350.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-difluoro-6,7-dihydro-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).