methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate

C12H18N4O2 — CID 82993874

IUPACmethyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCNC(C)(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-12(2)8-16(7-6-14-12)9-4-5-13-10(15-9)11(17)18-3/h4-5,14H,6-8H2,1-3H3
InChIKeyUKMANUILOZDNFW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.45
Rot. Bonds2

About methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate

methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate (PubChem CID 82993874) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
PubChem CID82993874
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(N2CCNC(C)(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-12(2)8-16(7-6-14-12)9-4-5-13-10(15-9)11(17)18-3/h4-5,14H,6-8H2,1-3H3
InChIKeyUKMANUILOZDNFW-UHFFFAOYSA-N
XLogP0.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(3,3-dimethylpiperazin-1-yl)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-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate (CID 82993874) is methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate is COC(=O)c1nccc(N2CCNC(C)(C)C2)n1.
What is the InChIKey of methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate?
The InChIKey is UKMANUILOZDNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2)8-16(7-6-14-12)9-4-5-13-10(15-9)11(17)18-3/h4-5,14H,6-8H2,1-3H3.
What are the key properties of methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate?
methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 82993874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).