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

C11H12ClN3OS — CID 136974797

IUPAC4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)c2ccc(Cl)s2)cc(=O)[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-6(8-3-4-9(12)17-8)13-10-5-11(16)15-7(2)14-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyBBOVSIUYBZXVFU-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.97
Rot. Bonds3

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

4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136974797) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136974797
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)c2ccc(Cl)s2)cc(=O)[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-6(8-3-4-9(12)17-8)13-10-5-11(16)15-7(2)14-10/h3-6H,1-2H3,(H2,13,14,15,16)
InChIKeyBBOVSIUYBZXVFU-UHFFFAOYSA-N
XLogP2.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-chlorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974910
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974893
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83267989
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N-methylpyridine-2,6-diamine
CID 80804014
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 80964990
4-[1-(2-fluorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 137016292
7-[1-(5-chlorothiophen-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284468
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80941712
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine
CID 80961862
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-hydrazinylpyrimidin-4-amine
CID 80897987
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136808817
4-(4-hydroxypentan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957144

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one (CID 136974797) is 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NC(C)c2ccc(Cl)s2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is BBOVSIUYBZXVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-6(8-3-4-9(12)17-8)13-10-5-11(16)15-7(2)14-10/h3-6H,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 269.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136974797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).