4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid

C13H15N3O2S — CID 114214452

IUPAC4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(CC(C)Nc2ncncc2C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-8(5-10-4-3-9(2)19-10)16-12-11(13(17)18)6-14-7-15-12/h3-4,6-8H,5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyNBPQSHYTFLUDMN-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.59
Rot. Bonds5

About 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid

4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid (PubChem CID 114214452) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid
PubChem CID114214452
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(CC(C)Nc2ncncc2C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-8(5-10-4-3-9(2)19-10)16-12-11(13(17)18)6-14-7-15-12/h3-4,6-8H,5H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyNBPQSHYTFLUDMN-UHFFFAOYSA-N
XLogP2.59
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid (CID 114214452) is 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid is Cc1ccc(CC(C)Nc2ncncc2C(=O)O)s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid?
The InChIKey is NBPQSHYTFLUDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(5-10-4-3-9(2)19-10)16-12-11(13(17)18)6-14-7-15-12/h3-4,6-8H,5H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid?
4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).