methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

C28H31F3N6O5 — CID 10722099

IUPACmethyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C28H31F3N6O5/c1-16-22(26(39)42-2)24(17-14-19(29)23(31)20(30)15-17)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)21-7-4-3-6-18(21)25(32)38/h3-4,6-7,14-15,24H,5,8-13H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
InChIKeyCMSFKMOGRSBIOR-UHFFFAOYSA-N
MW588.59 g/mol
LogP2.64
Rot. Bonds8

About methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10722099) has the molecular formula C28H31F3N6O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10722099
Molecular FormulaC28H31F3N6O5
Molecular Weight588.59 g/mol
Exact Mass588.23
IUPAC Namemethyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C28H31F3N6O5/c1-16-22(26(39)42-2)24(17-14-19(29)23(31)20(30)15-17)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)21-7-4-3-6-18(21)25(32)38/h3-4,6-7,14-15,24H,5,8-13H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41)
InChIKeyCMSFKMOGRSBIOR-UHFFFAOYSA-N
XLogP2.64
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 10722099) is methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=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 methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CMSFKMOGRSBIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O5/c1-16-22(26(39)42-2)24(17-14-19(29)23(31)20(30)15-17)37(28(41)34-16)27(40)33-8-5-9-35-10-12-36(13-11-35)21-7-4-3-6-18(21)25(32)38/h3-4,6-7,14-15,24H,5,8-13H2,1-2H3,(H2,32,38)(H,33,40)(H,34,41).
What are the key properties of methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 588.59 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propylcarbamoyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10722099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).