methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate

C14H21ClFN3O2 — CID 134361211

IUPACmethyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate
SMILESCCCC(CCCCC(=O)OC)Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H21ClFN3O2/c1-3-6-10(7-4-5-8-12(20)21-2)18-13-11(16)9-17-14(15)19-13/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyBSUJOSHVKYEOEF-UHFFFAOYSA-N
MW317.79 g/mol
LogP3.58
Rot. Bonds9

About methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate

methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate (PubChem CID 134361211) has the molecular formula C14H21ClFN3O2 and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate.

Molecular Properties

Compound Namemethyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate
PubChem CID134361211
Molecular FormulaC14H21ClFN3O2
Molecular Weight317.79 g/mol
Exact Mass317.13
IUPAC Namemethyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate
SMILESCCCC(CCCCC(=O)OC)Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H21ClFN3O2/c1-3-6-10(7-4-5-8-12(20)21-2)18-13-11(16)9-17-14(15)19-13/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyBSUJOSHVKYEOEF-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate?
The IUPAC name of methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate (CID 134361211) is methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate.
What is the SMILES notation for methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate?
The canonical SMILES for methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate is CCCC(CCCCC(=O)OC)Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate?
The InChIKey is BSUJOSHVKYEOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O2/c1-3-6-10(7-4-5-8-12(20)21-2)18-13-11(16)9-17-14(15)19-13/h9-10H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate?
methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate has a molecular weight of 317.79 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate is sourced from PubChem (CID 134361211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).