methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C18H22N4O3S — CID 167812452

IUPACmethyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CSc2ncc(C3CCC3)c(=O)[nH]2)nn2c1CCCC2
InChIInChI=1S/C18H22N4O3S/c1-25-17(24)15-13(21-22-8-3-2-7-14(15)22)10-26-18-19-9-12(16(23)20-18)11-5-4-6-11/h9,11H,2-8,10H2,1H3,(H,19,20,23)
InChIKeyAPXAFBLMPFUIAV-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167812452) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167812452
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Namemethyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CSc2ncc(C3CCC3)c(=O)[nH]2)nn2c1CCCC2
InChIInChI=1S/C18H22N4O3S/c1-25-17(24)15-13(21-22-8-3-2-7-14(15)22)10-26-18-19-9-12(16(23)20-18)11-5-4-6-11/h9,11H,2-8,10H2,1H3,(H,19,20,23)
InChIKeyAPXAFBLMPFUIAV-UHFFFAOYSA-N
XLogP2.65
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167812452) is methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CSc2ncc(C3CCC3)c(=O)[nH]2)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is APXAFBLMPFUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-17(24)15-13(21-22-8-3-2-7-14(15)22)10-26-18-19-9-12(16(23)20-18)11-5-4-6-11/h9,11H,2-8,10H2,1H3,(H,19,20,23).
What are the key properties of methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyclobutyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167812452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).