3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid

C29H29ClN4O5 — CID 134823292

IUPAC3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C29H29ClN4O5/c1-2-26(35)33-25-17-31-29(34(28(25)38)18-20-6-9-21(30)10-7-20)32-22-11-13-23(14-12-22)39-24-5-3-4-19(16-24)8-15-27(36)37/h3-7,9-14,16,25H,2,8,15,17-18H2,1H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyXIROFZBJSJPXHA-UHFFFAOYSA-N
MW549.03 g/mol
LogP4.85
Rot. Bonds10

About 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid

3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid (PubChem CID 134823292) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid
PubChem CID134823292
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C29H29ClN4O5/c1-2-26(35)33-25-17-31-29(34(28(25)38)18-20-6-9-21(30)10-7-20)32-22-11-13-23(14-12-22)39-24-5-3-4-19(16-24)8-15-27(36)37/h3-7,9-14,16,25H,2,8,15,17-18H2,1H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyXIROFZBJSJPXHA-UHFFFAOYSA-N
XLogP4.85
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid (CID 134823292) is 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid is CCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)O)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid?
The InChIKey is XIROFZBJSJPXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-2-26(35)33-25-17-31-29(34(28(25)38)18-20-6-9-21(30)10-7-20)32-22-11-13-23(14-12-22)39-24-5-3-4-19(16-24)8-15-27(36)37/h3-7,9-14,16,25H,2,8,15,17-18H2,1H3,(H,31,32)(H,33,35)(H,36,37).
What are the key properties of 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid?
3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid has a molecular weight of 549.03 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 134823292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).