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

C25H30N6O4S — CID 89258579

IUPAC2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(C(C)C)c(C(=O)O)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6O4S/c1-16(2)21-22(23(32)33)36-25(29-21)28-19-15-20(27-17(3)26-19)31-11-9-30(10-12-31)13-14-35-24(34)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyWNYZENRGYUFPLR-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.79
Rot. Bonds9

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

2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 89258579) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID89258579
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(C(C)C)c(C(=O)O)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C25H30N6O4S/c1-16(2)21-22(23(32)33)36-25(29-21)28-19-15-20(27-17(3)26-19)31-11-9-30(10-12-31)13-14-35-24(34)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,32,33)(H,26,27,28,29)
InChIKeyWNYZENRGYUFPLR-UHFFFAOYSA-N
XLogP3.79
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 89258579) is 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2nc(C(C)C)c(C(=O)O)s2)cc(N2CCN(CCOC(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WNYZENRGYUFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-16(2)21-22(23(32)33)36-25(29-21)28-19-15-20(27-17(3)26-19)31-11-9-30(10-12-31)13-14-35-24(34)18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 510.62 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-benzoyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89258579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).