2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid

C16H14FN3O4 — CID 19737150

IUPAC2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid
SMILESCCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)n1CC
InChIInChI=1S/C16H14FN3O4/c1-3-10-6-14(21)20(16(24)19(10)4-2)13-7-11(15(22)23)9(8-18)5-12(13)17/h5-7H,3-4H2,1-2H3,(H,22,23)
InChIKeyRCKCAZOSJDLJFJ-UHFFFAOYSA-N
MW331.30 g/mol
LogP1.29
Rot. Bonds4

About 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid

2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid (PubChem CID 19737150) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid
PubChem CID19737150
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid
SMILESCCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)n1CC
InChIInChI=1S/C16H14FN3O4/c1-3-10-6-14(21)20(16(24)19(10)4-2)13-7-11(15(22)23)9(8-18)5-12(13)17/h5-7H,3-4H2,1-2H3,(H,22,23)
InChIKeyRCKCAZOSJDLJFJ-UHFFFAOYSA-N
XLogP1.29
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid
CID 19737168
5-amino-2-cyano-4-fluorobenzoic acid
CID 21266837
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate
CID 58667872
2-acetyl-4-ethyl-5-fluorobenzonitrile
CID 131325163
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178580
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 23593497
1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 22991867
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid
CID 174178528
5-fluoro-2-[5-fluoro-2-(2-oxopropoxy)phenoxy]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 174177081

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid (CID 19737150) is 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid is CCc1cc(=O)n(-c2cc(C(=O)O)c(C#N)cc2F)c(=O)n1CC.
What is the InChIKey of 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid?
The InChIKey is RCKCAZOSJDLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-3-10-6-14(21)20(16(24)19(10)4-2)13-7-11(15(22)23)9(8-18)5-12(13)17/h5-7H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid?
2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid has a molecular weight of 331.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 19737150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).