3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid

C19H17FN4O4 — CID 154661877

IUPAC3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2cccc(C(=O)O)c2F)ccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C19H17FN4O4/c1-2-28-13-8-9(10-4-3-5-12(14(10)20)19(26)27)6-7-11(13)17-23-16(22)15(21)18(25)24-17/h3-8H,2,21H2,1H3,(H,26,27)(H3,22,23,24,25)
InChIKeyLTADZXXASVEJCR-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.50
Rot. Bonds5

About 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid

3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid (PubChem CID 154661877) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
PubChem CID154661877
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2cccc(C(=O)O)c2F)ccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C19H17FN4O4/c1-2-28-13-8-9(10-4-3-5-12(14(10)20)19(26)27)6-7-11(13)17-23-16(22)15(21)18(25)24-17/h3-8H,2,21H2,1H3,(H,26,27)(H3,22,23,24,25)
InChIKeyLTADZXXASVEJCR-UHFFFAOYSA-N
XLogP2.50
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid (CID 154661877) is 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid is CCOc1cc(-c2cccc(C(=O)O)c2F)ccc1-c1nc(N)c(N)c(=O)[nH]1.
What is the InChIKey of 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid?
The InChIKey is LTADZXXASVEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-2-28-13-8-9(10-4-3-5-12(14(10)20)19(26)27)6-7-11(13)17-23-16(22)15(21)18(25)24-17/h3-8H,2,21H2,1H3,(H,26,27)(H3,22,23,24,25).
What are the key properties of 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid?
3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid has a molecular weight of 384.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 154661877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).