methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate

C14H13N3O3 — CID 137129866

IUPACmethyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)nc1
InChIInChI=1S/C14H13N3O3/c1-20-14(19)8-5-6-11(15-7-8)12-16-10-4-2-3-9(10)13(18)17-12/h5-7H,2-4H2,1H3,(H,16,17,18)
InChIKeyPUKLALZPIDZYIS-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.11
Rot. Bonds2

About methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate

methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate (PubChem CID 137129866) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate
PubChem CID137129866
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Namemethyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)nc1
InChIInChI=1S/C14H13N3O3/c1-20-14(19)8-5-6-11(15-7-8)12-16-10-4-2-3-9(10)13(18)17-12/h5-7H,2-4H2,1H3,(H,16,17,18)
InChIKeyPUKLALZPIDZYIS-UHFFFAOYSA-N
XLogP1.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate (CID 137129866) is methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)nc1.
What is the InChIKey of methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate?
The InChIKey is PUKLALZPIDZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-14(19)8-5-6-11(15-7-8)12-16-10-4-2-3-9(10)13(18)17-12/h5-7H,2-4H2,1H3,(H,16,17,18).
What are the key properties of methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate?
methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 137129866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).