2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride

C7H11Cl2N5O — CID 175006544

IUPAC2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride
SMILESCl.Cl.Nc1ccnc(-n2cccn2)n1.O
InChIInChI=1S/C7H7N5.2ClH.H2O/c8-6-2-4-9-7(11-6)12-5-1-3-10-12;;;/h1-5H,(H2,8,9,11);2*1H;1H2
InChIKeyCDBJNPAVBCLJDJ-UHFFFAOYSA-N
MW252.11 g/mol
LogP0.26
Rot. Bonds1

About 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride

2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride (PubChem CID 175006544) has the molecular formula C7H11Cl2N5O and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride
PubChem CID175006544
Molecular FormulaC7H11Cl2N5O
Molecular Weight252.11 g/mol
Exact Mass251.03
IUPAC Name2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride
SMILESCl.Cl.Nc1ccnc(-n2cccn2)n1.O
InChIInChI=1S/C7H7N5.2ClH.H2O/c8-6-2-4-9-7(11-6)12-5-1-3-10-12;;;/h1-5H,(H2,8,9,11);2*1H;1H2
InChIKeyCDBJNPAVBCLJDJ-UHFFFAOYSA-N
XLogP0.26
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride?
The IUPAC name of 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride (CID 175006544) is 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride.
What is the SMILES notation for 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride?
The canonical SMILES for 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride is Cl.Cl.Nc1ccnc(-n2cccn2)n1.O.
What is the InChIKey of 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride?
The InChIKey is CDBJNPAVBCLJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5.2ClH.H2O/c8-6-2-4-9-7(11-6)12-5-1-3-10-12;;;/h1-5H,(H2,8,9,11);2*1H;1H2.
What are the key properties of 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride?
2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride has a molecular weight of 252.11 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylpyrimidin-4-amine;hydrate;dihydrochloride is sourced from PubChem (CID 175006544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).