5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C16H21N3O4S — CID 4848462

IUPAC5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2CC1CCCO1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)12(20)11-10(17)9-13(21)18-15(22)19(14(9)24-11)7-8-5-4-6-23-8/h8H,4-7,17H2,1-3H3,(H,18,21,22)
InChIKeyFJYJRHZAKRGXRX-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.74
Rot. Bonds3

About 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 4848462) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID4848462
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2CC1CCCO1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)12(20)11-10(17)9-13(21)18-15(22)19(14(9)24-11)7-8-5-4-6-23-8/h8H,4-7,17H2,1-3H3,(H,18,21,22)
InChIKeyFJYJRHZAKRGXRX-UHFFFAOYSA-N
XLogP1.74
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-acetyl-5-amino-1-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 2444983
5-amino-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 165479640
5-amino-6-(4-cyclohexylbenzoyl)-1-(3-methoxypropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 2086909
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
[carbamoyl-[[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
CID 134305389
(2R)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376133
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 78578027
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 4848462) is 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is CC(C)(C)C(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2CC1CCCO1.
What is the InChIKey of 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FJYJRHZAKRGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(2,3)12(20)11-10(17)9-13(21)18-15(22)19(14(9)24-11)7-8-5-4-6-23-8/h8H,4-7,17H2,1-3H3,(H,18,21,22).
What are the key properties of 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2,2-dimethylpropanoyl)-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4848462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).