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

C14H13ClFN3O2 — CID 86633399

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

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

methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate (PubChem CID 86633399) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate
PubChem CID86633399
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Namemethyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cc2c(C)nc(N)nc2Cl)c(F)c1
InChIInChI=1S/C14H13ClFN3O2/c1-7-10(12(15)19-14(17)18-7)5-8-3-4-9(6-11(8)16)13(20)21-2/h3-4,6H,5H2,1-2H3,(H2,17,18,19)
InChIKeyFZJSFYSLDFPPIK-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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Related Compounds

Benzoic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11152240
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl benzoate
CID 11463215
Methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate
CID 49792501
4,6-Dimethyl-2-pyrimidinyl 2,4,6-trichlorobenzenecarboxylate
CID 1476069
methyl 4-[2-[[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]ethyl]benzoate
CID 3013245
Methyl 2-chloro-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306073
Ethyl 2-amino-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306074
Ethyl 2-chloro-6-methyl-4-phenylpyrimidine-5-carboxylate
CID 54580216
Methyl 3-[3-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]phenyl]benzoate;hydrochloride
CID 172451269
Methyl 3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]phenyl]benzoate;hydrochloride
CID 172453953
Methyl 4-[3-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]phenyl]benzoate;hydrochloride
CID 172459702
Methyl 4-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]phenyl]benzoate;hydrochloride
CID 172471787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate (CID 86633399) is methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate is COC(=O)c1ccc(Cc2c(C)nc(N)nc2Cl)c(F)c1.
What is the InChIKey of methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate?
The InChIKey is FZJSFYSLDFPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-7-10(12(15)19-14(17)18-7)5-8-3-4-9(6-11(8)16)13(20)21-2/h3-4,6H,5H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate?
methyl 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-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 4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-fluorobenzoate is sourced from PubChem (CID 86633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).