1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea

C12H19N5O4S — CID 2320654

IUPAC1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea
SMILESCCCCCN(C(=O)NC(=O)Nc1ncccn1)S(C)(=O)=O
InChIInChI=1S/C12H19N5O4S/c1-3-4-5-9-17(22(2,20)21)12(19)16-11(18)15-10-13-7-6-8-14-10/h6-8H,3-5,9H2,1-2H3,(H2,13,14,15,16,18,19)
InChIKeyPAWDXCBSBKNQJU-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.17
Rot. Bonds6

About 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea

1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea (PubChem CID 2320654) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea.

Molecular Properties

Compound Name1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea
PubChem CID2320654
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Name1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea
SMILESCCCCCN(C(=O)NC(=O)Nc1ncccn1)S(C)(=O)=O
InChIInChI=1S/C12H19N5O4S/c1-3-4-5-9-17(22(2,20)21)12(19)16-11(18)15-10-13-7-6-8-14-10/h6-8H,3-5,9H2,1-2H3,(H2,13,14,15,16,18,19)
InChIKeyPAWDXCBSBKNQJU-UHFFFAOYSA-N
XLogP1.17
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea?
The IUPAC name of 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea (CID 2320654) is 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea.
What is the SMILES notation for 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea?
The canonical SMILES for 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea is CCCCCN(C(=O)NC(=O)Nc1ncccn1)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea?
The InChIKey is PAWDXCBSBKNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4S/c1-3-4-5-9-17(22(2,20)21)12(19)16-11(18)15-10-13-7-6-8-14-10/h6-8H,3-5,9H2,1-2H3,(H2,13,14,15,16,18,19).
What are the key properties of 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea?
1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea has a molecular weight of 329.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-pentyl-3-(pyrimidin-2-ylcarbamoyl)urea is sourced from PubChem (CID 2320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).