(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H22N4O3 — CID 25370036

IUPAC(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3nc(C)cc(C)n3)C[C@@H]21
InChIInChI=1S/C19H22N4O3/c1-12-8-13(2)21-18(20-12)22-10-15-17(11-22)26-19(24)23(15)9-14-6-4-5-7-16(14)25-3/h4-8,15,17H,9-11H2,1-3H3/t15-,17+/m0/s1
InChIKeyGMMFPUZMIJRYCX-DOTOQJQBSA-N
MW354.41 g/mol
LogP2.31
Rot. Bonds4

About (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25370036) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25370036
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCOc1ccccc1CN1C(=O)O[C@@H]2CN(c3nc(C)cc(C)n3)C[C@@H]21
InChIInChI=1S/C19H22N4O3/c1-12-8-13(2)21-18(20-12)22-10-15-17(11-22)26-19(24)23(15)9-14-6-4-5-7-16(14)25-3/h4-8,15,17H,9-11H2,1-3H3/t15-,17+/m0/s1
InChIKeyGMMFPUZMIJRYCX-DOTOQJQBSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25370036) is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is COc1ccccc1CN1C(=O)O[C@@H]2CN(c3nc(C)cc(C)n3)C[C@@H]21.
What is the InChIKey of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is GMMFPUZMIJRYCX-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-8-13(2)21-18(20-12)22-10-15-17(11-22)26-19(24)23(15)9-14-6-4-5-7-16(14)25-3/h4-8,15,17H,9-11H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 354.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).