methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate

C13H17ClFN3O2 — CID 86714765

IUPACmethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1
InChIInChI=1S/C13H17ClFN3O2/c1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11/h7,9H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyUIIBJTZCCYWFDE-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate

methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate (PubChem CID 86714765) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate
PubChem CID86714765
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1
InChIInChI=1S/C13H17ClFN3O2/c1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11/h7,9H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyUIIBJTZCCYWFDE-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate?
The IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate (CID 86714765) is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate?
The canonical SMILES for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate is COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.
What is the InChIKey of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate?
The InChIKey is UIIBJTZCCYWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11/h7,9H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate?
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclobutyl)propanoate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 5 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]-3-(1-methylcyclobutyl)propanoate is sourced from PubChem (CID 86714765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).