[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate

C10H15Cl2N3O3S — CID 175174385

IUPAC[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1NC(C)C
InChIInChI=1S/C10H15Cl2N3O3S/c1-4-5-19(16,17)18-7-8(11)14-10(12)15-9(7)13-6(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyNJYUPLQVIWEJKP-UHFFFAOYSA-N
MW328.22 g/mol
LogP2.72
Rot. Bonds6

About [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate

[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate (PubChem CID 175174385) has the molecular formula C10H15Cl2N3O3S and a molecular weight of 328.22 g/mol. Its IUPAC name is [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate
PubChem CID175174385
Molecular FormulaC10H15Cl2N3O3S
Molecular Weight328.22 g/mol
Exact Mass327.02
IUPAC Name[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1NC(C)C
InChIInChI=1S/C10H15Cl2N3O3S/c1-4-5-19(16,17)18-7-8(11)14-10(12)15-9(7)13-6(2)3/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyNJYUPLQVIWEJKP-UHFFFAOYSA-N
XLogP2.72
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate?
The IUPAC name of [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate (CID 175174385) is [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate.
What is the SMILES notation for [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate?
The canonical SMILES for [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(Cl)nc(Cl)nc1NC(C)C.
What is the InChIKey of [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate?
The InChIKey is NJYUPLQVIWEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2N3O3S/c1-4-5-19(16,17)18-7-8(11)14-10(12)15-9(7)13-6(2)3/h6H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate?
[2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate has a molecular weight of 328.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-(propan-2-ylamino)pyrimidin-5-yl] propane-1-sulfonate is sourced from PubChem (CID 175174385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).