4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid

C10H8ClN3O2S — CID 115148889

IUPAC4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
SMILESCN(c1ccc(Cl)s1)c1ncncc1C(=O)O
InChIInChI=1S/C10H8ClN3O2S/c1-14(8-3-2-7(11)17-8)9-6(10(15)16)4-12-5-13-9/h2-5H,1H3,(H,15,16)
InChIKeyJFMSPIXNGRCMAR-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.66
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid

4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid (PubChem CID 115148889) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
PubChem CID115148889
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
SMILESCN(c1ccc(Cl)s1)c1ncncc1C(=O)O
InChIInChI=1S/C10H8ClN3O2S/c1-14(8-3-2-7(11)17-8)9-6(10(15)16)4-12-5-13-9/h2-5H,1H3,(H,15,16)
InChIKeyJFMSPIXNGRCMAR-UHFFFAOYSA-N
XLogP2.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-bromothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
CID 115148890
4-(4-ethyl-N-methylanilino)pyrimidine-5-carboxylic acid
CID 115148880
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]pyrimidine-5-carboxylic acid
CID 115148888
4-[methyl(2-phenylethyl)amino]pyrimidine-5-carboxylic acid
CID 114214476
4-[2-(5-chlorothiophen-2-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 114214874
4-[methyl-[(2-methylphenyl)methyl]amino]pyrimidine-5-carboxylic acid
CID 115148967
5-bromo-2-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 62000773
4-[cyclopentylmethyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 115148973
4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]pyrimidine-5-carboxylic acid
CID 115149008
4-(4-chloro-3-fluorophenoxy)pyrimidine-5-carboxylic acid
CID 114213929
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyrimidin-4-amine
CID 66340620
4-(2,6-dichlorophenyl)pyrimidine-5-carboxylic acid
CID 118852442

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid (CID 115148889) is 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid is CN(c1ccc(Cl)s1)c1ncncc1C(=O)O.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is JFMSPIXNGRCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c1-14(8-3-2-7(11)17-8)9-6(10(15)16)4-12-5-13-9/h2-5H,1H3,(H,15,16).
What are the key properties of 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid?
4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 269.71 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)-methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115148889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).