4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid

C16H23N3O3S — CID 68925255

IUPAC4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCOCC2)nc1SC1CCCCCC1
InChIInChI=1S/C16H23N3O3S/c20-15(21)13-11-17-16(19-7-9-22-10-8-19)18-14(13)23-12-5-3-1-2-4-6-12/h11-12H,1-10H2,(H,20,21)
InChIKeyXNZGIECUAVCBRR-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.83
Rot. Bonds4

About 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid

4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 68925255) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID68925255
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCOCC2)nc1SC1CCCCCC1
InChIInChI=1S/C16H23N3O3S/c20-15(21)13-11-17-16(19-7-9-22-10-8-19)18-14(13)23-12-5-3-1-2-4-6-12/h11-12H,1-10H2,(H,20,21)
InChIKeyXNZGIECUAVCBRR-UHFFFAOYSA-N
XLogP2.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid (CID 68925255) is 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCOCC2)nc1SC1CCCCCC1.
What is the InChIKey of 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is XNZGIECUAVCBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-15(21)13-11-17-16(19-7-9-22-10-8-19)18-14(13)23-12-5-3-1-2-4-6-12/h11-12H,1-10H2,(H,20,21).
What are the key properties of 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 68925255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).