[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate

C21H27N3O6 — CID 59878090

IUPAC[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
SMILESC/C=C/c1cn(C2OC(CO)C(OC(=O)C3=CN(C)C=CC3)C2(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O6/c1-5-7-13-11-24(20(28)22-17(13)26)19-21(2,3)16(15(12-25)29-19)30-18(27)14-8-6-9-23(4)10-14/h5-7,9-11,15-16,19,25H,8,12H2,1-4H3,(H,22,26,28)/b7-5+
InChIKeyXFQJEVQFTVCZQO-FNORWQNLSA-N
MW417.46 g/mol
LogP1.13
Rot. Bonds5

About [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate

[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 59878090) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
PubChem CID59878090
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate
SMILESC/C=C/c1cn(C2OC(CO)C(OC(=O)C3=CN(C)C=CC3)C2(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N3O6/c1-5-7-13-11-24(20(28)22-17(13)26)19-21(2,3)16(15(12-25)29-19)30-18(27)14-8-6-9-23(4)10-14/h5-7,9-11,15-16,19,25H,8,12H2,1-4H3,(H,22,26,28)/b7-5+
InChIKeyXFQJEVQFTVCZQO-FNORWQNLSA-N
XLogP1.13
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 59878086
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626
1-[5-(hydroxymethyl)-4-methoxy-3,3-dimethyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59878083
methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 13205980
ethyl (E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 13391740
5-[(E)-2-chloroethenyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6441877

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate (CID 59878090) is [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate is C/C=C/c1cn(C2OC(CO)C(OC(=O)C3=CN(C)C=CC3)C2(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is XFQJEVQFTVCZQO-FNORWQNLSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-5-7-13-11-24(20(28)22-17(13)26)19-21(2,3)16(15(12-25)29-19)30-18(27)14-8-6-9-23(4)10-14/h5-7,9-11,15-16,19,25H,8,12H2,1-4H3,(H,22,26,28)/b7-5+.
What are the key properties of [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate?
[5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-yl] 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 59878090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).