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

C16H17N5O — CID 135415440

IUPAC4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
InChIKeyXIJOBJBWOPBBNG-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.62
Rot. Bonds3

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

4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 135415440) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID135415440
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1ccc(Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)
InChIKeyXIJOBJBWOPBBNG-UHFFFAOYSA-N
XLogP2.62
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one (CID 135415440) is 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is XIJOBJBWOPBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22).
What are the key properties of 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one?
4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 295.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135415440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).