4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C26H24N4O5 — CID 164625045

IUPAC4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1ccnc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H24N4O5/c1-2-16-10-11-27-20(12-16)13-28-25(32)23-29-21-5-3-4-19(22(21)24(31)30-23)15-35-14-17-6-8-18(9-7-17)26(33)34/h3-12H,2,13-15H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyDIJIGTZJXRXHFQ-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.23
Rot. Bonds9

About 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164625045) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164625045
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESCCc1ccnc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H24N4O5/c1-2-16-10-11-27-20(12-16)13-28-25(32)23-29-21-5-3-4-19(22(21)24(31)30-23)15-35-14-17-6-8-18(9-7-17)26(33)34/h3-12H,2,13-15H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyDIJIGTZJXRXHFQ-UHFFFAOYSA-N
XLogP3.23
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164625045) is 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is CCc1ccnc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is DIJIGTZJXRXHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-2-16-10-11-27-20(12-16)13-28-25(32)23-29-21-5-3-4-19(22(21)24(31)30-23)15-35-14-17-6-8-18(9-7-17)26(33)34/h3-12H,2,13-15H2,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-ethyl-2-pyridinyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164625045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).