N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide

C21H18FN5O3S — CID 135881089

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)[nH]c(=O)c1C
InChIInChI=1S/C21H18FN5O3S/c1-12-13(2)23-21(25-20(12)29)27-18(10-15(26-27)17-8-5-9-31-17)24-19(28)11-30-16-7-4-3-6-14(16)22/h3-10H,11H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyKBPKNXJNAIWYOS-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.46
Rot. Bonds6

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide (PubChem CID 135881089) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide
PubChem CID135881089
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)[nH]c(=O)c1C
InChIInChI=1S/C21H18FN5O3S/c1-12-13(2)23-21(25-20(12)29)27-18(10-15(26-27)17-8-5-9-31-17)24-19(28)11-30-16-7-4-3-6-14(16)22/h3-10H,11H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyKBPKNXJNAIWYOS-UHFFFAOYSA-N
XLogP3.46
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.46
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-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide (CID 135881089) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)[nH]c(=O)c1C.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide?
The InChIKey is KBPKNXJNAIWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-12-13(2)23-21(25-20(12)29)27-18(10-15(26-27)17-8-5-9-31-17)24-19(28)11-30-16-7-4-3-6-14(16)22/h3-10H,11H2,1-2H3,(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-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide has a molecular weight of 439.47 g/mol, XLogP of 3.46, 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-thiophen-2-ylpyrazol-5-yl]-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 135881089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).