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

C19H22N4O — CID 95803977

IUPAC(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ncc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cn1
InChIInChI=1S/C19H22N4O/c1-2-6-18-20-9-14(10-21-18)11-23-12-16-17(13-23)24-22-19(16)15-7-4-3-5-8-15/h3-5,7-10,16-17H,2,6,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyZXLVXWKCINQVTC-IAGOWNOFSA-N
MW322.41 g/mol
LogP2.66
Rot. Bonds5

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

(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 95803977) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID95803977
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCCCc1ncc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cn1
InChIInChI=1S/C19H22N4O/c1-2-6-18-20-9-14(10-21-18)11-23-12-16-17(13-23)24-22-19(16)15-7-4-3-5-8-15/h3-5,7-10,16-17H,2,6,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyZXLVXWKCINQVTC-IAGOWNOFSA-N
XLogP2.66
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 95803977) is (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is CCCc1ncc(CN2C[C@H]3ON=C(c4ccccc4)[C@@H]3C2)cn1.
What is the InChIKey of (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is ZXLVXWKCINQVTC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N4O/c1-2-6-18-20-9-14(10-21-18)11-23-12-16-17(13-23)24-22-19(16)15-7-4-3-5-8-15/h3-5,7-10,16-17H,2,6,11-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
(3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 322.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-phenyl-5-[(2-propylpyrimidin-5-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 95803977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).