methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate

C9H12F2N4O2 — CID 114384285

IUPACmethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(F)(F)CN)n1
InChIInChI=1S/C9H12F2N4O2/c1-17-8(16)7-13-3-2-6(15-7)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14,15)
InChIKeySISRGKFWGWKKNV-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.27
Rot. Bonds5

About methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate

methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate (PubChem CID 114384285) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate
PubChem CID114384285
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Namemethyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCC(F)(F)CN)n1
InChIInChI=1S/C9H12F2N4O2/c1-17-8(16)7-13-3-2-6(15-7)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14,15)
InChIKeySISRGKFWGWKKNV-UHFFFAOYSA-N
XLogP0.27
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-amino-2,2-difluoropropyl)amino]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-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate (CID 114384285) is methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCC(F)(F)CN)n1.
What is the InChIKey of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate?
The InChIKey is SISRGKFWGWKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-17-8(16)7-13-3-2-6(15-7)14-5-9(10,11)4-12/h2-3H,4-5,12H2,1H3,(H,13,14,15).
What are the key properties of methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate?
methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-2,2-difluoropropyl)amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 114384285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).