4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid

C23H23N5O5 — CID 67295405

IUPAC4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O5/c1-32-19-14-24-20(27-21(19)28-10-12-33-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyYCSMOVKGOIUQTL-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.33
Rot. Bonds6

About 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid

4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 67295405) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
PubChem CID67295405
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O5/c1-32-19-14-24-20(27-21(19)28-10-12-33-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyYCSMOVKGOIUQTL-UHFFFAOYSA-N
XLogP3.33
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 67295405) is 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is YCSMOVKGOIUQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-32-19-14-24-20(27-21(19)28-10-12-33-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 67295405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).