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

C15H18N4O4S — CID 91584033

IUPACethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O
InChIInChI=1S/C15H18N4O4S/c1-4-6-7-9-11(20)17-14(18-12(9)21)19-15-16-8(3)10(24-15)13(22)23-5-2/h4H,1,5-7H2,2-3H3,(H3,16,17,18,19,20,21)
InChIKeyWIANSINLFGJFIZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.28
Rot. Bonds7

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

ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91584033) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID91584033
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Nameethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O
InChIInChI=1S/C15H18N4O4S/c1-4-6-7-9-11(20)17-14(18-12(9)21)19-15-16-8(3)10(24-15)13(22)23-5-2/h4H,1,5-7H2,2-3H3,(H3,16,17,18,19,20,21)
InChIKeyWIANSINLFGJFIZ-UHFFFAOYSA-N
XLogP2.28
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91584033) is ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCCc1c(O)nc(Nc2nc(C)c(C(=O)OCC)s2)[nH]c1=O.
What is the InChIKey of ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WIANSINLFGJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-4-6-7-9-11(20)17-14(18-12(9)21)19-15-16-8(3)10(24-15)13(22)23-5-2/h4H,1,5-7H2,2-3H3,(H3,16,17,18,19,20,21).
What are the key properties of ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-but-3-enyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91584033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).