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

C23H23N5O4S — CID 154265658

IUPAC2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccccc3C(=O)O)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-6-8-16(9-7-15)25-23(31)26-18-5-3-2-4-17(18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyKXIJXVAKKWKMOH-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.04
Rot. Bonds6

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

2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 154265658) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
PubChem CID154265658
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccccc3C(=O)O)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-6-8-16(9-7-15)25-23(31)26-18-5-3-2-4-17(18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyKXIJXVAKKWKMOH-UHFFFAOYSA-N
XLogP4.04
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 67297298
1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea
CID 86673506
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
2-(4-fluorophenyl)-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214965
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]urea
CID 71004541
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87343885
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)urea
CID 71004511

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 154265658) is 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is CSc1cnc(-c2ccc(NC(=O)Nc3ccccc3C(=O)O)cc2)nc1N1CCOCC1.
What is the InChIKey of 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is KXIJXVAKKWKMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-6-8-16(9-7-15)25-23(31)26-18-5-3-2-4-17(18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 465.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 154265658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).