2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one

C21H23N5O5 — CID 130303481

IUPAC2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCOc1ccc(CN2C(=O)COc3cnc(N4C(=O)O[C@@H]5C[C@H](N)CC[C@H]54)nc32)cc1
InChIInChI=1S/C21H23N5O5/c1-29-14-5-2-12(3-6-14)10-25-18(27)11-30-17-9-23-20(24-19(17)25)26-15-7-4-13(22)8-16(15)31-21(26)28/h2-3,5-6,9,13,15-16H,4,7-8,10-11,22H2,1H3/t13-,15-,16-/m1/s1
InChIKeyWVEGHKCKUNPJRU-FVQBIDKESA-N
MW425.45 g/mol
LogP1.62
Rot. Bonds4

About 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one

2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 130303481) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID130303481
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCOc1ccc(CN2C(=O)COc3cnc(N4C(=O)O[C@@H]5C[C@H](N)CC[C@H]54)nc32)cc1
InChIInChI=1S/C21H23N5O5/c1-29-14-5-2-12(3-6-14)10-25-18(27)11-30-17-9-23-20(24-19(17)25)26-15-7-4-13(22)8-16(15)31-21(26)28/h2-3,5-6,9,13,15-16H,4,7-8,10-11,22H2,1H3/t13-,15-,16-/m1/s1
InChIKeyWVEGHKCKUNPJRU-FVQBIDKESA-N
XLogP1.62
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one (CID 130303481) is 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one is COc1ccc(CN2C(=O)COc3cnc(N4C(=O)O[C@@H]5C[C@H](N)CC[C@H]54)nc32)cc1.
What is the InChIKey of 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is WVEGHKCKUNPJRU-FVQBIDKESA-N. The full InChI is InChI=1S/C21H23N5O5/c1-29-14-5-2-12(3-6-14)10-25-18(27)11-30-17-9-23-20(24-19(17)25)26-15-7-4-13(22)8-16(15)31-21(26)28/h2-3,5-6,9,13,15-16H,4,7-8,10-11,22H2,1H3/t13-,15-,16-/m1/s1.
What are the key properties of 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one?
2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 425.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6R,7aR)-6-amino-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-8-[(4-methoxyphenyl)methyl]pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 130303481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).