2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate

C14H14FN3O3 — CID 154749025

IUPAC2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate
SMILESCc1nc(N)[nH]c(=O)c1CCOC(=O)c1ccccc1F
InChIInChI=1S/C14H14FN3O3/c1-8-9(12(19)18-14(16)17-8)6-7-21-13(20)10-4-2-3-5-11(10)15/h2-5H,6-7H2,1H3,(H3,16,17,18,19)
InChIKeyCWZVQBTVMPPKCT-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.20
Rot. Bonds4

About 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate

2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate (PubChem CID 154749025) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate.

Molecular Properties

Compound Name2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate
PubChem CID154749025
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate
SMILESCc1nc(N)[nH]c(=O)c1CCOC(=O)c1ccccc1F
InChIInChI=1S/C14H14FN3O3/c1-8-9(12(19)18-14(16)17-8)6-7-21-13(20)10-4-2-3-5-11(10)15/h2-5H,6-7H2,1H3,(H3,16,17,18,19)
InChIKeyCWZVQBTVMPPKCT-UHFFFAOYSA-N
XLogP1.20
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate?
The IUPAC name of 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate (CID 154749025) is 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate.
What is the SMILES notation for 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate?
The canonical SMILES for 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate is Cc1nc(N)[nH]c(=O)c1CCOC(=O)c1ccccc1F.
What is the InChIKey of 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate?
The InChIKey is CWZVQBTVMPPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-9(12(19)18-14(16)17-8)6-7-21-13(20)10-4-2-3-5-11(10)15/h2-5H,6-7H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate?
2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate has a molecular weight of 291.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl 2-fluorobenzoate is sourced from PubChem (CID 154749025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).