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

C24H34N4O4 — CID 98625844

IUPACethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H34N4O4/c1-5-20(29)28-14-13-26(15-17(28)4)16-19-21(23(30)32-7-3)22(18-11-9-8-10-12-18)25-24(31)27(19)6-2/h8-12,17,22H,5-7,13-16H2,1-4H3,(H,25,31)/t17-,22+/m0/s1
InChIKeyARVLAYXAHPFTEU-HTAPYJJXSA-N
MW442.56 g/mol
LogP2.53
Rot. Bonds7

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

ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98625844) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98625844
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nameethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C24H34N4O4/c1-5-20(29)28-14-13-26(15-17(28)4)16-19-21(23(30)32-7-3)22(18-11-9-8-10-12-18)25-24(31)27(19)6-2/h8-12,17,22H,5-7,13-16H2,1-4H3,(H,25,31)/t17-,22+/m0/s1
InChIKeyARVLAYXAHPFTEU-HTAPYJJXSA-N
XLogP2.53
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6R)-3-ethyl-6-(2-fluorophenyl)-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139435
ethyl (6R)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98625852
ethyl (6S)-3-ethyl-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129424613
ethyl 3-ethyl-4-[[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42822253
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 3-ethyl-4-[[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823399
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
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 124775253
ethyl (6S)-3-ethyl-6-(3-methoxyphenyl)-4-[[(3R)-3-methyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144237
ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823080
ethyl (6R)-6-(4-tert-butylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98626006
ethyl 4-[(4-benzoyl-3-methylpiperazin-1-yl)methyl]-6-(3,4-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821817

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98625844) is ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ARVLAYXAHPFTEU-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-20(29)28-14-13-26(15-17(28)4)16-19-21(23(30)32-7-3)22(18-11-9-8-10-12-18)25-24(31)27(19)6-2/h8-12,17,22H,5-7,13-16H2,1-4H3,(H,25,31)/t17-,22+/m0/s1.
What are the key properties of ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98625844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).