methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate

C14H13ClFN3O2 — CID 87634636

IUPACmethyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cc2c(C)nc(N)nc2Cl)c1
InChIInChI=1S/C14H13ClFN3O2/c1-7-10(12(15)19-14(17)18-7)6-9-5-8(13(20)21-2)3-4-11(9)16/h3-5H,6H2,1-2H3,(H2,17,18,19)
InChIKeyLMDQFWSICXXNQL-UHFFFAOYSA-N
MW309.73 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate

methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate (PubChem CID 87634636) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate
PubChem CID87634636
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Namemethyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cc2c(C)nc(N)nc2Cl)c1
InChIInChI=1S/C14H13ClFN3O2/c1-7-10(12(15)19-14(17)18-7)6-9-5-8(13(20)21-2)3-4-11(9)16/h3-5H,6H2,1-2H3,(H2,17,18,19)
InChIKeyLMDQFWSICXXNQL-UHFFFAOYSA-N
XLogP2.54
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate (CID 87634636) is methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(Cc2c(C)nc(N)nc2Cl)c1.
What is the InChIKey of methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate?
The InChIKey is LMDQFWSICXXNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-7-10(12(15)19-14(17)18-7)6-9-5-8(13(20)21-2)3-4-11(9)16/h3-5H,6H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate?
methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate has a molecular weight of 309.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-4-fluorobenzoate is sourced from PubChem (CID 87634636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).