3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one

C20H19N5O5 — CID 139230103

IUPAC3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2onc3c2N(C)C(=O)N(C)C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N5O5/c1-23-17(12-4-8-14(9-5-12)25(27)28)16-18(24(2)20(23)26)19(30-22-16)21-13-6-10-15(29-3)11-7-13/h4-11,17,21H,1-3H3
InChIKeyURPQOSCBZKFCNF-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.93
Rot. Bonds5

About 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one

3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one (PubChem CID 139230103) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one
PubChem CID139230103
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2onc3c2N(C)C(=O)N(C)C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19N5O5/c1-23-17(12-4-8-14(9-5-12)25(27)28)16-18(24(2)20(23)26)19(30-22-16)21-13-6-10-15(29-3)11-7-13/h4-11,17,21H,1-3H3
InChIKeyURPQOSCBZKFCNF-UHFFFAOYSA-N
XLogP3.93
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one?
The IUPAC name of 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one (CID 139230103) is 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one?
The canonical SMILES for 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one is COc1ccc(Nc2onc3c2N(C)C(=O)N(C)C3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one?
The InChIKey is URPQOSCBZKFCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-23-17(12-4-8-14(9-5-12)25(27)28)16-18(24(2)20(23)26)19(30-22-16)21-13-6-10-15(29-3)11-7-13/h4-11,17,21H,1-3H3.
What are the key properties of 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one?
3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one has a molecular weight of 409.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-4,6-dimethyl-7-(4-nitrophenyl)-7H-[1,2]oxazolo[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).