N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide

C22H21N5O4 — CID 135955417

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N5O4/c1-13-6-8-16(9-7-13)31-12-20(28)24-19-11-17(18-5-4-10-30-18)26-27(19)22-23-15(3)14(2)21(29)25-22/h4-11H,12H2,1-3H3,(H,24,28)(H,23,25,29)
InChIKeyYZGSLTUUALANKG-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.16
Rot. Bonds6

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 135955417) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
PubChem CID135955417
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N5O4/c1-13-6-8-16(9-7-13)31-12-20(28)24-19-11-17(18-5-4-10-30-18)26-27(19)22-23-15(3)14(2)21(29)25-22/h4-11H,12H2,1-3H3,(H,24,28)(H,23,25,29)
InChIKeyYZGSLTUUALANKG-UHFFFAOYSA-N
XLogP3.16
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide (CID 135955417) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide?
The InChIKey is YZGSLTUUALANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-6-8-16(9-7-13)31-12-20(28)24-19-11-17(18-5-4-10-30-18)26-27(19)22-23-15(3)14(2)21(29)25-22/h4-11H,12H2,1-3H3,(H,24,28)(H,23,25,29).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 419.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 135955417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).