1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C17H19FN4O3 — CID 126540022

IUPAC1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CO)c(F)c3)nc21
InChIInChI=1S/C17H19FN4O3/c1-3-22-15-13(9-25-17(22)24)7-19-16(21-15)20-10(2)11-4-5-12(8-23)14(18)6-11/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20,21)/t10-/m0/s1
InChIKeyADKPDRJUXYBTQY-JTQLQIEISA-N
MW346.36 g/mol
LogP2.76
Rot. Bonds5

About 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540022) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126540022
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CO)c(F)c3)nc21
InChIInChI=1S/C17H19FN4O3/c1-3-22-15-13(9-25-17(22)24)7-19-16(21-15)20-10(2)11-4-5-12(8-23)14(18)6-11/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20,21)/t10-/m0/s1
InChIKeyADKPDRJUXYBTQY-JTQLQIEISA-N
XLogP2.76
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540022) is 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(CO)c(F)c3)nc21.
What is the InChIKey of 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is ADKPDRJUXYBTQY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-3-22-15-13(9-25-17(22)24)7-19-16(21-15)20-10(2)11-4-5-12(8-23)14(18)6-11/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 346.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).