2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine

C9H10ClN3O2S — CID 114408721

IUPAC2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
SMILESO=S(=O)(c1cnc(Cl)nc1)N1CC=CCC1
InChIInChI=1S/C9H10ClN3O2S/c10-9-11-6-8(7-12-9)16(14,15)13-4-2-1-3-5-13/h1-2,6-7H,3-5H2
InChIKeyBWQNUAAEUAOLMN-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.08
Rot. Bonds2

About 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine

2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine (PubChem CID 114408721) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
PubChem CID114408721
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine
SMILESO=S(=O)(c1cnc(Cl)nc1)N1CC=CCC1
InChIInChI=1S/C9H10ClN3O2S/c10-9-11-6-8(7-12-9)16(14,15)13-4-2-1-3-5-13/h1-2,6-7H,3-5H2
InChIKeyBWQNUAAEUAOLMN-UHFFFAOYSA-N
XLogP1.08
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine?
The IUPAC name of 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine (CID 114408721) is 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine.
What is the SMILES notation for 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine?
The canonical SMILES for 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine is O=S(=O)(c1cnc(Cl)nc1)N1CC=CCC1.
What is the InChIKey of 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine?
The InChIKey is BWQNUAAEUAOLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c10-9-11-6-8(7-12-9)16(14,15)13-4-2-1-3-5-13/h1-2,6-7H,3-5H2.
What are the key properties of 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine?
2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine has a molecular weight of 259.72 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyrimidine is sourced from PubChem (CID 114408721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).