4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one

C21H21N5O — CID 169018052

IUPAC4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc3ccccc23)n1
InChIInChI=1S/C21H21N5O/c1-3-17-12-20(27)24-21(23-17)26-19(11-14(2)25-26)22-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-12,22H,3,13H2,1-2H3,(H,23,24,27)
InChIKeyLISHUCFSQSSNOG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.59
Rot. Bonds5

About 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one

4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 169018052) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID169018052
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc3ccccc23)n1
InChIInChI=1S/C21H21N5O/c1-3-17-12-20(27)24-21(23-17)26-19(11-14(2)25-26)22-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-12,22H,3,13H2,1-2H3,(H,23,24,27)
InChIKeyLISHUCFSQSSNOG-UHFFFAOYSA-N
XLogP3.59
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one (CID 169018052) is 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc3ccccc23)n1.
What is the InChIKey of 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is LISHUCFSQSSNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-17-12-20(27)24-21(23-17)26-19(11-14(2)25-26)22-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-12,22H,3,13H2,1-2H3,(H,23,24,27).
What are the key properties of 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one?
4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 359.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-methyl-5-(naphthalen-1-ylmethylamino)pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 169018052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).