3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C20H24N4O — CID 110223702

IUPAC3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ncc(CN2CC3ON=C(c4cccc(C)c4)C3C2)cn1
InChIInChI=1S/C20H24N4O/c1-3-5-19-21-9-15(10-22-19)11-24-12-17-18(13-24)25-23-20(17)16-7-4-6-14(2)8-16/h4,6-10,17-18H,3,5,11-13H2,1-2H3
InChIKeyPKLLMNNZQCSJRU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.97
Rot. Bonds5

About 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 110223702) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID110223702
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ncc(CN2CC3ON=C(c4cccc(C)c4)C3C2)cn1
InChIInChI=1S/C20H24N4O/c1-3-5-19-21-9-15(10-22-19)11-24-12-17-18(13-24)25-23-20(17)16-7-4-6-14(2)8-16/h4,6-10,17-18H,3,5,11-13H2,1-2H3
InChIKeyPKLLMNNZQCSJRU-UHFFFAOYSA-N
XLogP2.97
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803977
(3aS,6aR)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803911
(3aR,6aS)-5-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803914
(3aR,6aS)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803986
(3aS,6aS)-5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-phenyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803979
5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 110223713
(3aR,6aS)-3-(4-methylphenyl)-5-[(3-methyl-4-pyridinyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
CID 95803942
(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
2-ethyl-5-[[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]methyl]pyrimidine
CID 95810588
1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
CID 26399704
(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70756417
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 110223702) is 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is CCCc1ncc(CN2CC3ON=C(c4cccc(C)c4)C3C2)cn1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is PKLLMNNZQCSJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-3-5-19-21-9-15(10-22-19)11-24-12-17-18(13-24)25-23-20(17)16-7-4-6-14(2)8-16/h4,6-10,17-18H,3,5,11-13H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 336.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 110223702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).