4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile

C20H21N3O4 — CID 102252977

IUPAC4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-12-22-10-14(9-21)15(23-12)16-17(24-11-13-7-5-4-6-8-13)18-19(25-16)27-20(2,3)26-18/h4-8,10,16-19H,11H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyFZEFBNHXGLBJFI-FCGDIQPGSA-N
MW367.41 g/mol
LogP2.79
Rot. Bonds4

About 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile

4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile (PubChem CID 102252977) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile
PubChem CID102252977
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)n1
InChIInChI=1S/C20H21N3O4/c1-12-22-10-14(9-21)15(23-12)16-17(24-11-13-7-5-4-6-8-13)18-19(25-16)27-20(2,3)26-18/h4-8,10,16-19H,11H2,1-3H3/t16-,17+,18-,19-/m1/s1
InChIKeyFZEFBNHXGLBJFI-FCGDIQPGSA-N
XLogP2.79
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile (CID 102252977) is 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)n1.
What is the InChIKey of 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is FZEFBNHXGLBJFI-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-22-10-14(9-21)15(23-12)16-17(24-11-13-7-5-4-6-8-13)18-19(25-16)27-20(2,3)26-18/h4-8,10,16-19H,11H2,1-3H3/t16-,17+,18-,19-/m1/s1.
What are the key properties of 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile?
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 367.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 102252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).