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

C13H19N5O2S — CID 10710014

IUPAC4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(N(C)C)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-17(2)12-10-9(11(14)21)6-18(8-20-5-4-19-3)13(10)16-7-15-12/h6-7H,4-5,8H2,1-3H3,(H2,14,21)
InChIKeySEVLMOFEZLUVRO-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.75
Rot. Bonds7

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

4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 10710014) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID10710014
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCOCCOCn1cc(C(N)=S)c2c(N(C)C)ncnc21
InChIInChI=1S/C13H19N5O2S/c1-17(2)12-10-9(11(14)21)6-18(8-20-5-4-19-3)13(10)16-7-15-12/h6-7H,4-5,8H2,1-3H3,(H2,14,21)
InChIKeySEVLMOFEZLUVRO-UHFFFAOYSA-N
XLogP0.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 10710014) is 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is COCCOCn1cc(C(N)=S)c2c(N(C)C)ncnc21.
What is the InChIKey of 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is SEVLMOFEZLUVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-17(2)12-10-9(11(14)21)6-18(8-20-5-4-19-3)13(10)16-7-15-12/h6-7H,4-5,8H2,1-3H3,(H2,14,21).
What are the key properties of 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 309.40 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 10710014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).