N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide

C11H15ClN4O2S — CID 12056540

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=NCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN4O2S/c1-19(17,18)15-11-13-5-2-6-16(11)8-9-3-4-10(12)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,15)
InChIKeyXJUSXADRNVKWGH-UHFFFAOYSA-N
MW302.79 g/mol
LogP0.85
Rot. Bonds3

About N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide (PubChem CID 12056540) has the molecular formula C11H15ClN4O2S and a molecular weight of 302.79 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide
PubChem CID12056540
Molecular FormulaC11H15ClN4O2S
Molecular Weight302.79 g/mol
Exact Mass302.06
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=NCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN4O2S/c1-19(17,18)15-11-13-5-2-6-16(11)8-9-3-4-10(12)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,15)
InChIKeyXJUSXADRNVKWGH-UHFFFAOYSA-N
XLogP0.85
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide (CID 12056540) is N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)NC1=NCCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide?
The InChIKey is XJUSXADRNVKWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2S/c1-19(17,18)15-11-13-5-2-6-16(11)8-9-3-4-10(12)14-7-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,15).
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide has a molecular weight of 302.79 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 12056540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).