methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate

C11H13ClN4O3 — CID 89426061

IUPACmethyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O3/c1-19-10(18)6-5-8(15-11(12)14-6)16-4-2-3-7(16)9(13)17/h5,7H,2-4H2,1H3,(H2,13,17)/t7-/m0/s1
InChIKeyPUVQXLORQHILGD-ZETCQYMHSA-N
MW284.70 g/mol
LogP0.37
Rot. Bonds3

About methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate

methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate (PubChem CID 89426061) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate
PubChem CID89426061
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Namemethyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(Cl)n1
InChIInChI=1S/C11H13ClN4O3/c1-19-10(18)6-5-8(15-11(12)14-6)16-4-2-3-7(16)9(13)17/h5,7H,2-4H2,1H3,(H2,13,17)/t7-/m0/s1
InChIKeyPUVQXLORQHILGD-ZETCQYMHSA-N
XLogP0.37
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate (CID 89426061) is methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate is COC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(Cl)n1.
What is the InChIKey of methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate?
The InChIKey is PUVQXLORQHILGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-19-10(18)6-5-8(15-11(12)14-6)16-4-2-3-7(16)9(13)17/h5,7H,2-4H2,1H3,(H2,13,17)/t7-/m0/s1.
What are the key properties of methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate?
methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate has a molecular weight of 284.70 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 89426061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).