methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C16H20ClN3O2 — CID 133450069

IUPACmethyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1cc(Cl)nc(C3CC3)n1)C2
InChIInChI=1S/C16H20ClN3O2/c1-22-15(21)16-6-2-3-11(16)8-20(9-16)13-7-12(17)18-14(19-13)10-4-5-10/h7,10-11H,2-6,8-9H2,1H3
InChIKeyRVYKCEMGWFIULP-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450069) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450069
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Namemethyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1cc(Cl)nc(C3CC3)n1)C2
InChIInChI=1S/C16H20ClN3O2/c1-22-15(21)16-6-2-3-11(16)8-20(9-16)13-7-12(17)18-14(19-13)10-4-5-10/h7,10-11H,2-6,8-9H2,1H3
InChIKeyRVYKCEMGWFIULP-UHFFFAOYSA-N
XLogP2.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

methyl 2-(3-chloro-5-cyano-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449808
methyl 2-[1-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperidin-3-yl]-2-methylpropanoate
CID 133444450
methyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450225
2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108646
methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450067
methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449969
methyl 2-(3-fluoro-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450310
4-chloro-2-cyclopropyl-6-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 103536578
methyl 2-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 137257748
methyl 1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-phenylpiperidine-3-carboxylate
CID 133421842
4-chloro-2-cyclopropyl-6-(3-fluoropiperidin-1-yl)pyrimidine
CID 121200880
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450069) is methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1cc(Cl)nc(C3CC3)n1)C2.
What is the InChIKey of methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is RVYKCEMGWFIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-22-15(21)16-6-2-3-11(16)8-20(9-16)13-7-12(17)18-14(19-13)10-4-5-10/h7,10-11H,2-6,8-9H2,1H3.
What are the key properties of methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).