1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one

C22H22N6O — CID 135355485

IUPAC1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
SMILESCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(C(C)c3ccccc3)c2)cn1
InChIInChI=1S/C22H22N6O/c1-15(16-7-5-4-6-8-16)28-13-18(12-26-28)20-14-27(3)21(29)9-19(20)17-10-24-22(23-2)25-11-17/h4-15H,1-3H3,(H,23,24,25)
InChIKeyAOSNBJHXSUNBQH-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.36
Rot. Bonds5

About 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one

1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one (PubChem CID 135355485) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
PubChem CID135355485
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one
SMILESCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(C(C)c3ccccc3)c2)cn1
InChIInChI=1S/C22H22N6O/c1-15(16-7-5-4-6-8-16)28-13-18(12-26-28)20-14-27(3)21(29)9-19(20)17-10-24-22(23-2)25-11-17/h4-15H,1-3H3,(H,23,24,25)
InChIKeyAOSNBJHXSUNBQH-UHFFFAOYSA-N
XLogP3.36
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one (CID 135355485) is 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one is CNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(C(C)c3ccccc3)c2)cn1.
What is the InChIKey of 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
The InChIKey is AOSNBJHXSUNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15(16-7-5-4-6-8-16)28-13-18(12-26-28)20-14-27(3)21(29)9-19(20)17-10-24-22(23-2)25-11-17/h4-15H,1-3H3,(H,23,24,25).
What are the key properties of 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one?
1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one has a molecular weight of 386.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-5-[1-(1-phenylethyl)pyrazol-4-yl]pyridin-2-one is sourced from PubChem (CID 135355485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).