ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C29H32ClF3N4O4 — CID 98292115

IUPACethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32ClF3N4O4/c1-4-36-23(17-35-14-15-37(18(3)16-35)26(38)20-8-12-22(30)13-9-20)24(27(39)41-5-2)25(34-28(36)40)19-6-10-21(11-7-19)29(31,32)33/h6-13,18,25H,4-5,14-17H2,1-3H3,(H,34,40)/t18-,25-/m1/s1
InChIKeyQFFJQQLNOFBWEC-IQGLISFBSA-N
MW593.05 g/mol
LogP5.11
Rot. Bonds7

About ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98292115) has the molecular formula C29H32ClF3N4O4 and a molecular weight of 593.05 g/mol. Its IUPAC name is ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98292115
Molecular FormulaC29H32ClF3N4O4
Molecular Weight593.05 g/mol
Exact Mass592.21
IUPAC Nameethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32ClF3N4O4/c1-4-36-23(17-35-14-15-37(18(3)16-35)26(38)20-8-12-22(30)13-9-20)24(27(39)41-5-2)25(34-28(36)40)19-6-10-21(11-7-19)29(31,32)33/h6-13,18,25H,4-5,14-17H2,1-3H3,(H,34,40)/t18-,25-/m1/s1
InChIKeyQFFJQQLNOFBWEC-IQGLISFBSA-N
XLogP5.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98625392
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121
ethyl (6S)-4-[[(3R)-4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292334
ethyl 4-[[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823584
ethyl (6R)-3-ethyl-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98388379
ethyl (6S)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292382
ethyl 3-ethyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823078
ethyl 6-(4-chlorophenyl)-3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823110
ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98626179
ethyl (6S)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292361
ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-4-[[(3S)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98754302
ethyl (6S)-4-[[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(4-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422506

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98292115) is ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QFFJQQLNOFBWEC-IQGLISFBSA-N. The full InChI is InChI=1S/C29H32ClF3N4O4/c1-4-36-23(17-35-14-15-37(18(3)16-35)26(38)20-8-12-22(30)13-9-20)24(27(39)41-5-2)25(34-28(36)40)19-6-10-21(11-7-19)29(31,32)33/h6-13,18,25H,4-5,14-17H2,1-3H3,(H,34,40)/t18-,25-/m1/s1.
What are the key properties of ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 593.05 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98292115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).