methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C14H17ClFN3O2 — CID 88544927

IUPACmethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H17ClFN3O2/c1-21-13(20)10-7-2-4-8(5-3-7)11(10)18-12-9(16)6-17-14(15)19-12/h6-8,10-11H,2-5H2,1H3,(H,17,18,19)
InChIKeyGDQLRKVIULWAEQ-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.66
Rot. Bonds3

About methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 88544927) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID88544927
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H17ClFN3O2/c1-21-13(20)10-7-2-4-8(5-3-7)11(10)18-12-9(16)6-17-14(15)19-12/h6-8,10-11H,2-5H2,1H3,(H,17,18,19)
InChIKeyGDQLRKVIULWAEQ-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-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

Related Compounds

Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, (2S,a3S)a-
CID 118085232
Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, ethyl ester, (2S,a3S)a-
CID 118085242
methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
(1R,3S)-methyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanecarboxylate
CID 86667436
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449
Methyl 6-((2-chloro-5-fluoropyrimidin-4-yl)amino)spiro[4.5]decane-7-carboxylate
CID 86707195
Methyl (+/-)-3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-cyclobutylpropanoate
CID 86714743
Racemic methyl 3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-(1-methylcyclobutyl)propanoate
CID 86714765
(+/-)-Ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclopentyl)propanoate
CID 86714769
Racemic ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoate
CID 86714789
Methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
CID 87338897
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde
CID 88537666

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 88544927) is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GDQLRKVIULWAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-21-13(20)10-7-2-4-8(5-3-7)11(10)18-12-9(16)6-17-14(15)19-12/h6-8,10-11H,2-5H2,1H3,(H,17,18,19).
What are the key properties of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 88544927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).