4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C13H16N2O4S — CID 64667300

IUPAC4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCC(Sc1nc(C2CC2)nc(C)c1C(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-8(12(16)17)20-11-9(13(18)19)6(2)14-10(15-11)7-4-5-7/h7-8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXKWVHGOCHYQJLJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.32
Rot. Bonds6

About 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 64667300) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID64667300
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCC(Sc1nc(C2CC2)nc(C)c1C(=O)O)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-8(12(16)17)20-11-9(13(18)19)6(2)14-10(15-11)7-4-5-7/h7-8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXKWVHGOCHYQJLJ-UHFFFAOYSA-N
XLogP2.32
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 64667300) is 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is CCC(Sc1nc(C2CC2)nc(C)c1C(=O)O)C(=O)O.
What is the InChIKey of 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is XKWVHGOCHYQJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-8(12(16)17)20-11-9(13(18)19)6(2)14-10(15-11)7-4-5-7/h7-8H,3-5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 64667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).