4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one

C11H12ClN3O2S — CID 136974800

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)c2ccc(Cl)s2)nc[nH]c1=O
InChIInChI=1S/C11H12ClN3O2S/c1-6(7-3-4-8(12)18-7)15-10-9(17-2)11(16)14-5-13-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyJUKDRNGJFUXFTK-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.67
Rot. Bonds4

About 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one

4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136974800) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136974800
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)c2ccc(Cl)s2)nc[nH]c1=O
InChIInChI=1S/C11H12ClN3O2S/c1-6(7-3-4-8(12)18-7)15-10-9(17-2)11(16)14-5-13-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyJUKDRNGJFUXFTK-UHFFFAOYSA-N
XLogP2.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-[1-(2-methylphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974927
5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136817732
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 136974783
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyisoquinolin-1-amine
CID 106538035
4-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136769687
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purin-6-amine
CID 104697586
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136949437
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 136972381
5-methoxy-4-(1-pyrazol-1-ylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 137016246
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623268
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
CID 114784241
5-methoxy-4-(1-thiophen-2-ylbutylamino)-1H-pyrimidin-6-one
CID 136974958

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136974800) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC(C)c2ccc(Cl)s2)nc[nH]c1=O.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JUKDRNGJFUXFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-6(7-3-4-8(12)18-7)15-10-9(17-2)11(16)14-5-13-10/h3-6H,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 285.76 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136974800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).