6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid

C13H15N3O2S — CID 82170066

IUPAC6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)(C)Nc1cc(C(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)16-10-7-8(12(17)18)14-11(15-10)9-5-4-6-19-9/h4-7H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPVBOMJDCHBZTMJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.11
Rot. Bonds3

About 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid

6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid (PubChem CID 82170066) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
PubChem CID82170066
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)(C)Nc1cc(C(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C13H15N3O2S/c1-13(2,3)16-10-7-8(12(17)18)14-11(15-10)9-5-4-6-19-9/h4-7H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPVBOMJDCHBZTMJ-UHFFFAOYSA-N
XLogP3.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Hydroxy-6-(methanesulfonamido)-2-(2-thienyl)pyrimidine-4-carboxylic acid
CID 3013042
2-[(4-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
CID 66065737
2-[(3-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
CID 66070259
2-[(2-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
CID 66083453
2-[5-(Difluoromethyl)thiophen-3-yl]pyrimidine-4-carboxylic acid
CID 165720812
2-[5-(Difluoromethyl)thiophen-2-yl]pyrimidine-4-carboxylic acid
CID 165833209
2-[1-[5-(Trifluoromethyl)thiophen-2-yl]ethylamino]pyrimidine-4-carboxylic acid
CID 167957812
2,2,2-Trifluoroacetic acid;2-[1-[5-(trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid
CID 167988035
2-[1-[5-(Trifluoromethyl)thiophen-3-yl]ethylamino]pyrimidine-4-carboxylic acid
CID 167988036
2-Methylthieno[3,2-d]pyrimidine-4-carboxylic acid
CID 53487294
4-Amino-5-chloro-2-(5-chlorothiophen-2-yl)-pyrimidine-6-carboxylic acid
CID 58291660
4-Amino-2-thiophen-2-ylpyrimidine-6-carboxylic acid
CID 58291707

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid (CID 82170066) is 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid is CC(C)(C)Nc1cc(C(=O)O)nc(-c2cccs2)n1.
What is the InChIKey of 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is PVBOMJDCHBZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-13(2,3)16-10-7-8(12(17)18)14-11(15-10)9-5-4-6-19-9/h4-7H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).