3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide

C28H33F2N7O4 — CID 10841851

IUPAC3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIInChI=1S/C28H33F2N7O4/c1-2-21-23(26(32)39)24(18-9-8-17(29)16-20(18)30)37(28(41)34-21)27(40)33-10-5-11-35-12-14-36(15-13-35)22-7-4-3-6-19(22)25(31)38/h3-4,6-9,16,24H,2,5,10-15H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)
InChIKeyAVZNXYFYVNZTRE-UHFFFAOYSA-N
MW569.61 g/mol
LogP2.20
Rot. Bonds9

About 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide

3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide (PubChem CID 10841851) has the molecular formula C28H33F2N7O4 and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
PubChem CID10841851
Molecular FormulaC28H33F2N7O4
Molecular Weight569.61 g/mol
Exact Mass569.26
IUPAC Name3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
SMILESCCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIInChI=1S/C28H33F2N7O4/c1-2-21-23(26(32)39)24(18-9-8-17(29)16-20(18)30)37(28(41)34-21)27(40)33-10-5-11-35-12-14-36(15-13-35)22-7-4-3-6-19(22)25(31)38/h3-4,6-9,16,24H,2,5,10-15H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)
InChIKeyAVZNXYFYVNZTRE-UHFFFAOYSA-N
XLogP2.20
TPSA154.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The IUPAC name of 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide (CID 10841851) is 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide is CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1.
What is the InChIKey of 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
The InChIKey is AVZNXYFYVNZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O4/c1-2-21-23(26(32)39)24(18-9-8-17(29)16-20(18)30)37(28(41)34-21)27(40)33-10-5-11-35-12-14-36(15-13-35)22-7-4-3-6-19(22)25(31)38/h3-4,6-9,16,24H,2,5,10-15H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41).
What are the key properties of 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide?
3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide has a molecular weight of 569.61 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide is sourced from PubChem (CID 10841851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).