methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate

C12H15ClFN3O3 — CID 118909345

IUPACmethyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(OC)CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3/c1-19-11(18)12(20-2)3-5-17(6-4-12)10-8(14)9(13)15-7-16-10/h7H,3-6H2,1-2H3
InChIKeyNBOPGCYCQFUIQZ-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.43
Rot. Bonds3

About methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate

methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate (PubChem CID 118909345) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate
PubChem CID118909345
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Namemethyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(OC)CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3/c1-19-11(18)12(20-2)3-5-17(6-4-12)10-8(14)9(13)15-7-16-10/h7H,3-6H2,1-2H3
InChIKeyNBOPGCYCQFUIQZ-UHFFFAOYSA-N
XLogP1.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-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

Related Compounds

Ethyl 1-(6-chloro-5-fluoropyrimidin-4-yl)piperidine-4-carboxylate
CID 86710505
2-[1-(6-Chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
CID 130234304
Ethyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
CID 130254060
Methyl 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxyacetate
CID 130254068
1-(5-Fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
CID 142476002
Methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)piperidine-4-carboxylate
CID 162376347
Methyl 1-(5-fluoro-6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 168839017
2-[1-(6-Chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
CID 175006821
Methyl 1-(6-chloro-5-phosphanylpyrimidin-4-yl)piperidine-4-carboxylate
CID 169971439
Ethyl 1-(6-chloro-5-phosphanylpyrimidin-4-yl)piperidine-4-carboxylate
CID 169971442
Methyl 1-(6-amino-5-chloropyrimidin-4-yl)piperidine-4-carboxylate
CID 113372234

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate (CID 118909345) is methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate is COC(=O)C1(OC)CCN(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate?
The InChIKey is NBOPGCYCQFUIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3/c1-19-11(18)12(20-2)3-5-17(6-4-12)10-8(14)9(13)15-7-16-10/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate?
methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate has a molecular weight of 303.72 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloro-5-fluoropyrimidin-4-yl)-4-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 118909345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).