methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate

C12H16IN3O2 — CID 113390530

IUPACmethyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate
SMILESCNc1nc(C(=O)OC)nc(C2CCCC2)c1I
InChIInChI=1S/C12H16IN3O2/c1-14-10-8(13)9(7-5-3-4-6-7)15-11(16-10)12(17)18-2/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCESITKCPCDMEMK-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.57
Rot. Bonds3

About methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate

methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate (PubChem CID 113390530) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate
PubChem CID113390530
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Namemethyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate
SMILESCNc1nc(C(=O)OC)nc(C2CCCC2)c1I
InChIInChI=1S/C12H16IN3O2/c1-14-10-8(13)9(7-5-3-4-6-7)15-11(16-10)12(17)18-2/h7H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyCESITKCPCDMEMK-UHFFFAOYSA-N
XLogP2.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-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 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate (CID 113390530) is methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate is CNc1nc(C(=O)OC)nc(C2CCCC2)c1I.
What is the InChIKey of methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate?
The InChIKey is CESITKCPCDMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2/c1-14-10-8(13)9(7-5-3-4-6-7)15-11(16-10)12(17)18-2/h7H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate?
methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate has a molecular weight of 361.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentyl-5-iodo-6-(methylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 113390530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).