methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate

C16H21ClFN3O2 — CID 86707195

IUPACmethyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate
SMILESCOC(=O)C1CCCC2(CCCC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C16H21ClFN3O2/c1-23-14(22)10-5-4-8-16(6-2-3-7-16)12(10)20-13-11(18)9-19-15(17)21-13/h9-10,12H,2-8H2,1H3,(H,19,20,21)
InChIKeyMFYHWJJJNWDAJA-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.58
Rot. Bonds3

About methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate

methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate (PubChem CID 86707195) has the molecular formula C16H21ClFN3O2 and a molecular weight of 341.81 g/mol. Its IUPAC name is methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate
PubChem CID86707195
Molecular FormulaC16H21ClFN3O2
Molecular Weight341.81 g/mol
Exact Mass341.13
IUPAC Namemethyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate
SMILESCOC(=O)C1CCCC2(CCCC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C16H21ClFN3O2/c1-23-14(22)10-5-4-8-16(6-2-3-7-16)12(10)20-13-11(18)9-19-15(17)21-13/h9-10,12H,2-8H2,1H3,(H,19,20,21)
InChIKeyMFYHWJJJNWDAJA-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate?
The IUPAC name of methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate (CID 86707195) is methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate.
What is the SMILES notation for methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate?
The canonical SMILES for methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate is COC(=O)C1CCCC2(CCCC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate?
The InChIKey is MFYHWJJJNWDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O2/c1-23-14(22)10-5-4-8-16(6-2-3-7-16)12(10)20-13-11(18)9-19-15(17)21-13/h9-10,12H,2-8H2,1H3,(H,19,20,21).
What are the key properties of methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate?
methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate has a molecular weight of 341.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(2-chloro-5-fluoropyrimidin-4-yl)amino]spiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 86707195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).