ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22ClN5O5 — CID 55305226

IUPACethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)NC(=O)NC1C
InChIInChI=1S/C20H22ClN5O5/c1-5-30-18(27)16-12(4)22-20(29)23-14(16)9-31-19(28)17-13(21)6-7-15(24-17)26-11(3)8-10(2)25-26/h6-8,12H,5,9H2,1-4H3,(H2,22,23,29)
InChIKeyUGOWYIXVSXPZQA-UHFFFAOYSA-N
MW447.88 g/mol
LogP2.21
Rot. Bonds6

About ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55305226) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55305226
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Nameethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)NC(=O)NC1C
InChIInChI=1S/C20H22ClN5O5/c1-5-30-18(27)16-12(4)22-20(29)23-14(16)9-31-19(28)17-13(21)6-7-15(24-17)26-11(3)8-10(2)25-26/h6-8,12H,5,9H2,1-4H3,(H2,22,23,29)
InChIKeyUGOWYIXVSXPZQA-UHFFFAOYSA-N
XLogP2.21
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55305226) is ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UGOWYIXVSXPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c1-5-30-18(27)16-12(4)22-20(29)23-14(16)9-31-19(28)17-13(21)6-7-15(24-17)26-11(3)8-10(2)25-26/h6-8,12H,5,9H2,1-4H3,(H2,22,23,29).
What are the key properties of ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55305226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).