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

C23H23N5O4 — CID 71004537

IUPAC4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4/c1-15-14-24-20(27-21(15)28-10-12-32-13-11-28)16-2-6-18(7-3-16)25-23(31)26-19-8-4-17(5-9-19)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyPPYZKILSBJRQCF-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.63
Rot. Bonds5

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

4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 71004537) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
PubChem CID71004537
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4/c1-15-14-24-20(27-21(15)28-10-12-32-13-11-28)16-2-6-18(7-3-16)25-23(31)26-19-8-4-17(5-9-19)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyPPYZKILSBJRQCF-UHFFFAOYSA-N
XLogP3.63
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 71004537) is 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is Cc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is PPYZKILSBJRQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-15-14-24-20(27-21(15)28-10-12-32-13-11-28)16-2-6-18(7-3-16)25-23(31)26-19-8-4-17(5-9-19)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-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 433.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 71004537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).