1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione

C21H27N3O6 — CID 10916740

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
SMILESCN(Cc1ccccc1)Cc1cn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O6/c1-21(2)29-16-15(12-25)28-19(17(16)30-21)24-11-14(18(26)22-20(24)27)10-23(3)9-13-7-5-4-6-8-13/h4-8,11,15-17,19,25H,9-10,12H2,1-3H3,(H,22,26,27)/t15-,16-,17-,19-/m1/s1
InChIKeyFIEVECIWBZGWKZ-YWTNHNAXSA-N
MW417.46 g/mol
LogP0.58
Rot. Bonds6

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione (PubChem CID 10916740) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione.

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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
PubChem CID10916740
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione
SMILESCN(Cc1ccccc1)Cc1cn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O6/c1-21(2)29-16-15(12-25)28-19(17(16)30-21)24-11-14(18(26)22-20(24)27)10-23(3)9-13-7-5-4-6-8-13/h4-8,11,15-17,19,25H,9-10,12H2,1-3H3,(H,22,26,27)/t15-,16-,17-,19-/m1/s1
InChIKeyFIEVECIWBZGWKZ-YWTNHNAXSA-N
XLogP0.58
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.58
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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methyl acetate
CID 154009588
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
1-[(3aS,4S,6S,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 125463356
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(4-chlorophenyl)-hydroxymethyl]pyrimidine-2,4-dione
CID 102163994
tert-butyl 2-[[1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate
CID 126628262
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(aminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 89495314
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[3-(methylamino)prop-1-ynyl]pyrimidine-2,4-dione
CID 22982498
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy(pyridin-3-yl)methyl]pyrimidine-2,4-dione
CID 59207897
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[hydroxy-(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101232431

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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione?
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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione (CID 10916740) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione.
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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione?
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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione is CN(Cc1ccccc1)Cc1cn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]c1=O.
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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione?
The InChIKey is FIEVECIWBZGWKZ-YWTNHNAXSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-21(2)29-16-15(12-25)28-19(17(16)30-21)24-11-14(18(26)22-20(24)27)10-23(3)9-13-7-5-4-6-8-13/h4-8,11,15-17,19,25H,9-10,12H2,1-3H3,(H,22,26,27)/t15-,16-,17-,19-/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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione has a molecular weight of 417.46 g/mol, XLogP of 0.58, 6 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]-5-[[benzyl(methyl)amino]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10916740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).