methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

C10H12ClN3O2 — CID 87349798

IUPACmethyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C10H12ClN3O2/c1-16-9(15)7-6-8(11)13-10(12-7)14-4-2-3-5-14/h6H,2-5H2,1H3
InChIKeyRTHUKNGEJWJOQC-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.52
Rot. Bonds2

About methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (PubChem CID 87349798) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
PubChem CID87349798
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Namemethyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C10H12ClN3O2/c1-16-9(15)7-6-8(11)13-10(12-7)14-4-2-3-5-14/h6H,2-5H2,1H3
InChIKeyRTHUKNGEJWJOQC-UHFFFAOYSA-N
XLogP1.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (CID 87349798) is methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is COC(=O)c1cc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The InChIKey is RTHUKNGEJWJOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-16-9(15)7-6-8(11)13-10(12-7)14-4-2-3-5-14/h6H,2-5H2,1H3.
What are the key properties of methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate has a molecular weight of 241.68 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 87349798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).