ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C14H16N4O4S — CID 91500131

IUPACethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O
InChIInChI=1S/C14H16N4O4S/c1-4-6-8-10(19)16-13(17-11(8)20)18-14-15-7(3)9(23-14)12(21)22-5-2/h4H,1,5-6H2,2-3H3,(H3,15,16,17,18,19,20)
InChIKeyXVIKBFBJRUYGSH-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.89
Rot. Bonds6

About ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91500131) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID91500131
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O
InChIInChI=1S/C14H16N4O4S/c1-4-6-8-10(19)16-13(17-11(8)20)18-14-15-7(3)9(23-14)12(21)22-5-2/h4H,1,5-6H2,2-3H3,(H3,15,16,17,18,19,20)
InChIKeyXVIKBFBJRUYGSH-UHFFFAOYSA-N
XLogP1.89
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(butoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1562711
6-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 2862539
Ethyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 718607
ethyl 4-methyl-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4797155
Ethyl 2-(acetylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 346929
4-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-4-oxobutanoic acid
CID 4179321
Ethyl 2-(cyclopropanecarboxamido)-4-methylthiazole-5-carboxylate
CID 2392213
Ethyl 2-({2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 135439649
Ethyl 2-({[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 135448841
4-[(5-Methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methylidene-4-oxobutanoic acid
CID 332264
Ethyl 2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 719123
Isobutyl 4-methyl-2-(3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanamido)thiazole-5-carboxylate
CID 30865413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91500131) is ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O.
What is the InChIKey of ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XVIKBFBJRUYGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-4-6-8-10(19)16-13(17-11(8)20)18-14-15-7(3)9(23-14)12(21)22-5-2/h4H,1,5-6H2,2-3H3,(H3,15,16,17,18,19,20).
What are the key properties of ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91500131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).