2-(thian-4-ylamino)pyrimidine-5-carboxylic acid

C10H13N3O2S — CID 115043104

IUPAC2-(thian-4-ylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCSCC2)nc1
InChIInChI=1S/C10H13N3O2S/c14-9(15)7-5-11-10(12-6-7)13-8-1-3-16-4-2-8/h5-6,8H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWEJOBPFFUVOYME-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.48
Rot. Bonds3

About 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid

2-(thian-4-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 115043104) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(thian-4-ylamino)pyrimidine-5-carboxylic acid
PubChem CID115043104
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(thian-4-ylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC2CCSCC2)nc1
InChIInChI=1S/C10H13N3O2S/c14-9(15)7-5-11-10(12-6-7)13-8-1-3-16-4-2-8/h5-6,8H,1-4H2,(H,14,15)(H,11,12,13)
InChIKeyWEJOBPFFUVOYME-UHFFFAOYSA-N
XLogP1.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(thiolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 130550908
2-(oxan-3-ylamino)pyrimidine-5-carboxylic acid
CID 115033816
6-(cyclopentylamino)pyridine-3-carboxylic acid
CID 1447952
4-methyl-2-(thiolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 103063365
3-(thian-4-ylamino)benzoic acid
CID 43511387
N-tert-butyl-2-(cycloheptylamino)pyrimidine-5-carboxamide
CID 109262837
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
[2-(cycloheptylamino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250708
N-methyl-4-(thian-4-ylamino)benzamide
CID 43683708
3-[2-(cyclopropylamino)pyrimidin-5-yl]propanoic acid
CID 84675079
5-(thian-4-yl)pyridine-3-carboxylic acid
CID 115034062
2-(thian-4-ylmethyl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 83136569

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid (CID 115043104) is 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NC2CCSCC2)nc1.
What is the InChIKey of 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is WEJOBPFFUVOYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-9(15)7-5-11-10(12-6-7)13-8-1-3-16-4-2-8/h5-6,8H,1-4H2,(H,14,15)(H,11,12,13).
What are the key properties of 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid?
2-(thian-4-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 115043104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).