4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C23H17FN4O4 — CID 11618883

IUPAC4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C23H17FN4O4/c24-17-7-3-14(4-8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-15-1-5-16(6-2-15)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32)
InChIKeyZGZIVDBMQNROFU-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.61
Rot. Bonds6

About 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11618883) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11618883
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC Name4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIInChI=1S/C23H17FN4O4/c24-17-7-3-14(4-8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-15-1-5-16(6-2-15)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32)
InChIKeyZGZIVDBMQNROFU-UHFFFAOYSA-N
XLogP2.61
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11618883) is 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is ZGZIVDBMQNROFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c24-17-7-3-14(4-8-17)10-26-21(29)19-9-18-20(11-25-19)27-13-28(22(18)30)12-15-1-5-16(6-2-15)23(31)32/h1-9,11,13H,10,12H2,(H,26,29)(H,31,32).
What are the key properties of 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 432.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).