2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid

C12H12ClN3O2S — CID 106042979

IUPAC2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-9(11(17)18)16-12(15-7)14-5-4-8-2-3-10(13)19-8/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAQKYRWQSQLCCRM-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid

2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 106042979) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID106042979
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-7-6-9(11(17)18)16-12(15-7)14-5-4-8-2-3-10(13)19-8/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAQKYRWQSQLCCRM-UHFFFAOYSA-N
XLogP2.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-oxazole-4-carboxylic acid
CID 106035152
6-methyl-2-(2-thiophen-3-ylethylamino)pyrimidine-4-carboxylic acid
CID 107553518
2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553220
5-amino-6-[2-(5-chlorothiophen-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114139636
N-[2-(5-chlorothiophen-2-yl)ethyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 103702670
6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid
CID 107553393
2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553225
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106036943
6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109330438
6-methyl-2-(2-methylprop-2-enylamino)pyrimidine-4-carboxylic acid
CID 107554495
6-methyl-2-(3-methylbut-2-enylamino)pyrimidine-4-carboxylic acid
CID 106197907
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid (CID 106042979) is 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(NCCc2ccc(Cl)s2)n1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is AQKYRWQSQLCCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7-6-9(11(17)18)16-12(15-7)14-5-4-8-2-3-10(13)19-8/h2-3,6H,4-5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid?
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 297.77 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 106042979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).