methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate

C11H16ClN3O2 — CID 87563305

IUPACmethyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCCC(C)C)nc(Cl)n1
InChIInChI=1S/C11H16ClN3O2/c1-7(2)4-5-13-9-6-8(10(16)17-3)14-11(12)15-9/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyZVNPUJAAGACHJH-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate

methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate (PubChem CID 87563305) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate
PubChem CID87563305
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Namemethyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCCC(C)C)nc(Cl)n1
InChIInChI=1S/C11H16ClN3O2/c1-7(2)4-5-13-9-6-8(10(16)17-3)14-11(12)15-9/h6-7H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyZVNPUJAAGACHJH-UHFFFAOYSA-N
XLogP2.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-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 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate (CID 87563305) is methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate is COC(=O)c1cc(NCCC(C)C)nc(Cl)n1.
What is the InChIKey of methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate?
The InChIKey is ZVNPUJAAGACHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-7(2)4-5-13-9-6-8(10(16)17-3)14-11(12)15-9/h6-7H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate?
methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate has a molecular weight of 257.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(3-methylbutylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 87563305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).