4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine

C16H16ClN5 — CID 156612922

IUPAC4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine
SMILESCc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)
InChIKeyVSMTYSWGHKYXOF-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.01
Rot. Bonds3

About 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine

4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine (PubChem CID 156612922) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine
PubChem CID156612922
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine
SMILESCc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20)
InChIKeyVSMTYSWGHKYXOF-UHFFFAOYSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine?
The IUPAC name of 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine (CID 156612922) is 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine is Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C.
What is the InChIKey of 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine?
The InChIKey is VSMTYSWGHKYXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c1-10-12(8-11-6-4-3-5-7-11)15(21-22(10)2)13-9-14(17)20-16(18)19-13/h3-7,9H,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine?
4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine has a molecular weight of 313.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,5-dimethylpyrazol-3-yl)-6-chloropyrimidin-2-amine is sourced from PubChem (CID 156612922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).