4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

C19H21N5S — CID 46982759

IUPAC4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCSC2)n1
InChIInChI=1S/C19H21N5S/c1-13-18(14(2)24(23-13)16-6-4-3-5-7-16)17-8-10-20-19(22-17)21-15-9-11-25-12-15/h3-8,10,15H,9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyZSXIPHNMZNHYFZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.86
Rot. Bonds4

About 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine (PubChem CID 46982759) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
PubChem CID46982759
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCSC2)n1
InChIInChI=1S/C19H21N5S/c1-13-18(14(2)24(23-13)16-6-4-3-5-7-16)17-8-10-20-19(22-17)21-15-9-11-25-12-15/h3-8,10,15H,9,11-12H2,1-2H3,(H,20,21,22)
InChIKeyZSXIPHNMZNHYFZ-UHFFFAOYSA-N
XLogP3.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine (CID 46982759) is 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine is Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCSC2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine?
The InChIKey is ZSXIPHNMZNHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-13-18(14(2)24(23-13)16-6-4-3-5-7-16)17-8-10-20-19(22-17)21-15-9-11-25-12-15/h3-8,10,15H,9,11-12H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine?
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine has a molecular weight of 351.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 46982759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).