5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide

C28H31F3N6O4 — CID 10556164

IUPAC5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
SMILESCC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C28H31F3N6O4/c1-16-23(17(2)38)25(18-14-20(29)24(31)21(30)15-18)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)22-7-4-3-6-19(22)26(32)39/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H2,32,39)(H,33,40)(H,34,41)
InChIKeyXQFNJNZLLWMIES-UHFFFAOYSA-N
MW572.59 g/mol
LogP3.05
Rot. Bonds8

About 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide

5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10556164) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
PubChem CID10556164
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
SMILESCC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C28H31F3N6O4/c1-16-23(17(2)38)25(18-14-20(29)24(31)21(30)15-18)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)22-7-4-3-6-19(22)26(32)39/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H2,32,39)(H,33,40)(H,34,41)
InChIKeyXQFNJNZLLWMIES-UHFFFAOYSA-N
XLogP3.05
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide (CID 10556164) is 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide is CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is XQFNJNZLLWMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-16-23(17(2)38)25(18-14-20(29)24(31)21(30)15-18)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)22-7-4-3-6-19(22)26(32)39/h3-4,6-7,14-15,25H,5,8-13H2,1-2H3,(H2,32,39)(H,33,40)(H,34,41).
What are the key properties of 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide?
5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10556164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).