1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one

C16H19N3O5 — CID 11348166

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)nc(N)c2ccccc21
InChIInChI=1S/C16H19N3O5/c1-16(2)23-11-10(7-20)22-14(12(11)24-16)19-9-6-4-3-5-8(9)13(17)18-15(19)21/h3-6,10-12,14,20H,7H2,1-2H3,(H2,17,18,21)/t10-,11-,12-,14-/m1/s1
InChIKeyXRGNAUNCZNONBC-HKUMRIAESA-N
MW333.34 g/mol
LogP0.39
Rot. Bonds2

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one (PubChem CID 11348166) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one
PubChem CID11348166
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)nc(N)c2ccccc21
InChIInChI=1S/C16H19N3O5/c1-16(2)23-11-10(7-20)22-14(12(11)24-16)19-9-6-4-3-5-8(9)13(17)18-15(19)21/h3-6,10-12,14,20H,7H2,1-2H3,(H2,17,18,21)/t10-,11-,12-,14-/m1/s1
InChIKeyXRGNAUNCZNONBC-HKUMRIAESA-N
XLogP0.39
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one (CID 11348166) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1c(=O)nc(N)c2ccccc21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one?
The InChIKey is XRGNAUNCZNONBC-HKUMRIAESA-N. The full InChI is InChI=1S/C16H19N3O5/c1-16(2)23-11-10(7-20)22-14(12(11)24-16)19-9-6-4-3-5-8(9)13(17)18-15(19)21/h3-6,10-12,14,20H,7H2,1-2H3,(H2,17,18,21)/t10-,11-,12-,14-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one has a molecular weight of 333.34 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminoquinazolin-2-one is sourced from PubChem (CID 11348166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).