4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine

C11H13Cl2N5S — CID 167005046

IUPAC4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1c(Cl)nc(NSc2cnn(C)c2)nc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-6(2)8-9(12)15-11(16-10(8)13)17-19-7-4-14-18(3)5-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyVNVCASIBZSZIJX-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.76
Rot. Bonds4

About 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine

4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine (PubChem CID 167005046) has the molecular formula C11H13Cl2N5S and a molecular weight of 318.23 g/mol. Its IUPAC name is 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
PubChem CID167005046
Molecular FormulaC11H13Cl2N5S
Molecular Weight318.23 g/mol
Exact Mass317.03
IUPAC Name4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1c(Cl)nc(NSc2cnn(C)c2)nc1Cl
InChIInChI=1S/C11H13Cl2N5S/c1-6(2)8-9(12)15-11(16-10(8)13)17-19-7-4-14-18(3)5-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyVNVCASIBZSZIJX-UHFFFAOYSA-N
XLogP3.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine (CID 167005046) is 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine is CC(C)c1c(Cl)nc(NSc2cnn(C)c2)nc1Cl.
What is the InChIKey of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine?
The InChIKey is VNVCASIBZSZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N5S/c1-6(2)8-9(12)15-11(16-10(8)13)17-19-7-4-14-18(3)5-7/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine?
4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine has a molecular weight of 318.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(1-methylpyrazol-4-yl)sulfanyl-5-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 167005046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).