4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C11H13N3O3S — CID 43395879

IUPAC4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCC(N)=O)c1C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-5-8(11(16)17)10(18-4-7(12)15)14-9(13-5)6-2-3-6/h6H,2-4H2,1H3,(H2,12,15)(H,16,17)
InChIKeyGXLNZMBZWQDSPO-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.94
Rot. Bonds5

About 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43395879) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43395879
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCC(N)=O)c1C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-5-8(11(16)17)10(18-4-7(12)15)14-9(13-5)6-2-3-6/h6H,2-4H2,1H3,(H2,12,15)(H,16,17)
InChIKeyGXLNZMBZWQDSPO-UHFFFAOYSA-N
XLogP0.94
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 43395879) is 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SCC(N)=O)c1C(=O)O.
What is the InChIKey of 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is GXLNZMBZWQDSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-5-8(11(16)17)10(18-4-7(12)15)14-9(13-5)6-2-3-6/h6H,2-4H2,1H3,(H2,12,15)(H,16,17).
What are the key properties of 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)sulfanyl-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43395879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).