2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate

C17H22N4O5S — CID 30865413

IUPAC2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)sc1C(=O)OCC(C)C
InChIInChI=1S/C17H22N4O5S/c1-8(2)7-26-15(24)13-10(4)19-17(27-13)20-12(22)6-5-11-9(3)18-16(25)21-14(11)23/h8H,5-7H2,1-4H3,(H,19,20,22)(H2,18,21,23,25)
InChIKeyHSXMMKODUDSYOL-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.52
Rot. Bonds7

About 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 30865413) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID30865413
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)sc1C(=O)OCC(C)C
InChIInChI=1S/C17H22N4O5S/c1-8(2)7-26-15(24)13-10(4)19-17(27-13)20-12(22)6-5-11-9(3)18-16(25)21-14(11)23/h8H,5-7H2,1-4H3,(H,19,20,22)(H2,18,21,23,25)
InChIKeyHSXMMKODUDSYOL-UHFFFAOYSA-N
XLogP1.52
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate (CID 30865413) is 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is HSXMMKODUDSYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-8(2)7-26-15(24)13-10(4)19-17(27-13)20-12(22)6-5-11-9(3)18-16(25)21-14(11)23/h8H,5-7H2,1-4H3,(H,19,20,22)(H2,18,21,23,25).
What are the key properties of 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 30865413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).