4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C12H16N4O3S — CID 10494156

IUPAC4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(OC)ncnc21
InChIInChI=1S/C12H16N4O3S/c1-17-3-4-19-7-16-5-8(10(13)20)9-11(16)14-6-15-12(9)18-2/h5-6H,3-4,7H2,1-2H3,(H2,13,20)
InChIKeyPKZSPXMHOAPMBJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.69
Rot. Bonds7

About 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10494156) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10494156
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(OC)ncnc21
InChIInChI=1S/C12H16N4O3S/c1-17-3-4-19-7-16-5-8(10(13)20)9-11(16)14-6-15-12(9)18-2/h5-6H,3-4,7H2,1-2H3,(H2,13,20)
InChIKeyPKZSPXMHOAPMBJ-UHFFFAOYSA-N
XLogP0.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3001754
Methyl 4-amino-7-(2-hydroxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboximidate
CID 5271703
5-bromo-4-methoxy-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 71299223
2-[(4-Methoxypyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
CID 3010389
4-Ethoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 10564387
4-Methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 10635190
4-(Dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10710014
7-(Ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10730472
4-Ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10755209
7-(Ethoxymethyl)-4-methoxypyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 10847159
4-Ethoxy-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 10848002
4-methoxy-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 91810228

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10494156) is 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is COCCOCn1cc(C(N)=S)c2c(OC)ncnc21.
What is the InChIKey of 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is PKZSPXMHOAPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-17-3-4-19-7-16-5-8(10(13)20)9-11(16)14-6-15-12(9)18-2/h5-6H,3-4,7H2,1-2H3,(H2,13,20).
What are the key properties of 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 296.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10494156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).