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

C19H21ClN4O2 — CID 26401987

IUPAC(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4cccc(Cl)c4)[C@H]3C2)n1
InChIInChI=1S/C19H21ClN4O2/c1-12-8-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)7-6-14-4-3-5-15(20)9-14/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyYOEDKZVGZCMNCH-DLBZAZTESA-N
MW372.86 g/mol
LogP3.00
Rot. Bonds4

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

(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 26401987) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID26401987
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4cccc(Cl)c4)[C@H]3C2)n1
InChIInChI=1S/C19H21ClN4O2/c1-12-8-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)7-6-14-4-3-5-15(20)9-14/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyYOEDKZVGZCMNCH-DLBZAZTESA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-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)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 26401987) is (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4cccc(Cl)c4)[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is YOEDKZVGZCMNCH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-12-8-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)7-6-14-4-3-5-15(20)9-14/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 372.86 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 26401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).