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

C30H31ClN4O5 — CID 134823285

IUPACmethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H31ClN4O5/c1-3-27(36)34-26-18-32-30(35(29(26)38)19-21-7-10-22(31)11-8-21)33-23-12-14-24(15-13-23)40-25-6-4-5-20(17-25)9-16-28(37)39-2/h4-8,10-15,17,26H,3,9,16,18-19H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyFEELBKULQMNDGH-UHFFFAOYSA-N
MW563.05 g/mol
LogP4.94
Rot. Bonds10

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

methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate (PubChem CID 134823285) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate
PubChem CID134823285
Molecular FormulaC30H31ClN4O5
Molecular Weight563.05 g/mol
Exact Mass562.20
IUPAC Namemethyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate
SMILESCCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C30H31ClN4O5/c1-3-27(36)34-26-18-32-30(35(29(26)38)19-21-7-10-22(31)11-8-21)33-23-12-14-24(15-13-23)40-25-6-4-5-20(17-25)9-16-28(37)39-2/h4-8,10-15,17,26H,3,9,16,18-19H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyFEELBKULQMNDGH-UHFFFAOYSA-N
XLogP4.94
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate (CID 134823285) is methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate is CCC(=O)NC1CN=C(Nc2ccc(Oc3cccc(CCC(=O)OC)c3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate?
The InChIKey is FEELBKULQMNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-3-27(36)34-26-18-32-30(35(29(26)38)19-21-7-10-22(31)11-8-21)33-23-12-14-24(15-13-23)40-25-6-4-5-20(17-25)9-16-28(37)39-2/h4-8,10-15,17,26H,3,9,16,18-19H2,1-2H3,(H,32,33)(H,34,36).
What are the key properties of methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate?
methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate has a molecular weight of 563.05 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)-4,5-dihydropyrimidin-2-yl]amino]phenoxy]phenyl]propanoate is sourced from PubChem (CID 134823285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).