N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

C17H17N5O4 — CID 56646872

IUPACN-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C17H17N5O4/c1-9(23)19-7-15-13-8-25-14-4-10(11-5-20-16(18)21-6-11)2-3-12(14)22(13)17(24)26-15/h2-6,13,15H,7-8H2,1H3,(H,19,23)(H2,18,20,21)/t13-,15-/m0/s1
InChIKeyYXORVXWHONPEGC-ZFWWWQNUSA-N
MW355.35 g/mol
LogP0.95
Rot. Bonds3

About N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide

N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (PubChem CID 56646872) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
PubChem CID56646872
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C17H17N5O4/c1-9(23)19-7-15-13-8-25-14-4-10(11-5-20-16(18)21-6-11)2-3-12(14)22(13)17(24)26-15/h2-6,13,15H,7-8H2,1H3,(H,19,23)(H2,18,20,21)/t13-,15-/m0/s1
InChIKeyYXORVXWHONPEGC-ZFWWWQNUSA-N
XLogP0.95
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide (CID 56646872) is N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(N)nc4)cc3OC[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
The InChIKey is YXORVXWHONPEGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-9(23)19-7-15-13-8-25-14-4-10(11-5-20-16(18)21-6-11)2-3-12(14)22(13)17(24)26-15/h2-6,13,15H,7-8H2,1H3,(H,19,23)(H2,18,20,21)/t13-,15-/m0/s1.
What are the key properties of N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide?
N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide has a molecular weight of 355.35 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-(2-aminopyrimidin-5-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide is sourced from PubChem (CID 56646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).