2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one

C8H8ClN5O — CID 94830343

IUPAC2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C8H8ClN5O/c1-4-2-7(15)13-14(4)6-3-5(9)11-8(10)12-6/h2-3H,1H3,(H,13,15)(H2,10,11,12)
InChIKeyHMCPGFVMHMSYET-UHFFFAOYSA-N
MW225.64 g/mol
LogP0.50
Rot. Bonds1

About 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one

2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one (PubChem CID 94830343) has the molecular formula C8H8ClN5O and a molecular weight of 225.64 g/mol. Its IUPAC name is 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one
PubChem CID94830343
Molecular FormulaC8H8ClN5O
Molecular Weight225.64 g/mol
Exact Mass225.04
IUPAC Name2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C8H8ClN5O/c1-4-2-7(15)13-14(4)6-3-5(9)11-8(10)12-6/h2-3H,1H3,(H,13,15)(H2,10,11,12)
InChIKeyHMCPGFVMHMSYET-UHFFFAOYSA-N
XLogP0.50
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one (CID 94830343) is 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1-c1cc(Cl)nc(N)n1.
What is the InChIKey of 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is HMCPGFVMHMSYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O/c1-4-2-7(15)13-14(4)6-3-5(9)11-8(10)12-6/h2-3H,1H3,(H,13,15)(H2,10,11,12).
What are the key properties of 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one?
2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 225.64 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropyrimidin-4-yl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 94830343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).