2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid

C19H29N6O5PS — CID 25118706

IUPAC2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCOP(=O)(CCN1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1)OCC
InChIInChI=1S/C19H29N6O5PS/c1-4-29-31(28,30-5-2)11-10-24-6-8-25(9-7-24)17-12-16(21-14(3)22-17)23-19-20-13-15(32-19)18(26)27/h12-13H,4-11H2,1-3H3,(H,26,27)(H,20,21,22,23)
InChIKeyQGKTXYGWNRLZFU-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.07
Rot. Bonds11

About 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid

2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 25118706) has the molecular formula C19H29N6O5PS and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID25118706
Molecular FormulaC19H29N6O5PS
Molecular Weight484.52 g/mol
Exact Mass484.17
IUPAC Name2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCOP(=O)(CCN1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1)OCC
InChIInChI=1S/C19H29N6O5PS/c1-4-29-31(28,30-5-2)11-10-24-6-8-25(9-7-24)17-12-16(21-14(3)22-17)23-19-20-13-15(32-19)18(26)27/h12-13H,4-11H2,1-3H3,(H,26,27)(H,20,21,22,23)
InChIKeyQGKTXYGWNRLZFU-UHFFFAOYSA-N
XLogP3.07
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 25118706) is 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid is CCOP(=O)(CCN1CCN(c2cc(Nc3ncc(C(=O)O)s3)nc(C)n2)CC1)OCC.
What is the InChIKey of 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QGKTXYGWNRLZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N6O5PS/c1-4-29-31(28,30-5-2)11-10-24-6-8-25(9-7-24)17-12-16(21-14(3)22-17)23-19-20-13-15(32-19)18(26)27/h12-13H,4-11H2,1-3H3,(H,26,27)(H,20,21,22,23).
What are the key properties of 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25118706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).