3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate

C8H11Cl2N3O3S — CID 142795094

IUPAC3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C8H11Cl2N3O3S/c1-17(14,15)16-4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyNECIGPRONDEIJG-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.56
Rot. Bonds6

About 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate

3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate (PubChem CID 142795094) has the molecular formula C8H11Cl2N3O3S and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate
PubChem CID142795094
Molecular FormulaC8H11Cl2N3O3S
Molecular Weight300.17 g/mol
Exact Mass298.99
IUPAC Name3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C8H11Cl2N3O3S/c1-17(14,15)16-4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyNECIGPRONDEIJG-UHFFFAOYSA-N
XLogP1.56
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichloropyrimidin-4-yl)amino]-2-methylbutan-2-ol
CID 130570519
2-chloro-N-(4-methoxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562485
N-(3-butoxypropyl)-6-chloro-2-methylpyrimidin-4-amine
CID 115605791
6-chloro-2-N-(3-methylsulfonylpropyl)pyridine-2,4-diamine
CID 102809402
6-chloro-4-N-[2-(2-methylsulfonylethoxy)ethyl]pyrimidine-2,4-diamine
CID 133354069
2-chloro-N-(5-methoxypentyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114131009
6-chloro-2-(ethoxymethyl)-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 113400806
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80545291
2-chloro-N-(4-methoxybutyl)-6-methylpyrimidin-4-amine
CID 62480987
2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 106013798
N-[2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114562262
6-chloro-N-(3-ethoxypropyl)-2-(methoxymethyl)pyrimidin-4-amine
CID 82463136

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate?
The IUPAC name of 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate (CID 142795094) is 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate.
What is the SMILES notation for 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate?
The canonical SMILES for 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate is CS(=O)(=O)OCCCNc1cc(Cl)nc(Cl)n1.
What is the InChIKey of 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate?
The InChIKey is NECIGPRONDEIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O3S/c1-17(14,15)16-4-2-3-11-7-5-6(9)12-8(10)13-7/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate?
3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate has a molecular weight of 300.17 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloropyrimidin-4-yl)amino]propyl methanesulfonate is sourced from PubChem (CID 142795094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).