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

C23H31FN4O4 — CID 93140258

IUPACethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H31FN4O4/c1-5-19(29)28-11-10-27(13-15(28)3)14-18-20(22(30)32-6-2)21(25-23(31)26(18)4)16-8-7-9-17(24)12-16/h7-9,12,15,21H,5-6,10-11,13-14H2,1-4H3,(H,25,31)/t15-,21-/m0/s1
InChIKeyJAQHADQQUZOYAY-BTYIYWSLSA-N
MW446.52 g/mol
LogP2.28
Rot. Bonds6

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

ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93140258) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93140258
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Nameethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H31FN4O4/c1-5-19(29)28-11-10-27(13-15(28)3)14-18-20(22(30)32-6-2)21(25-23(31)26(18)4)16-8-7-9-17(24)12-16/h7-9,12,15,21H,5-6,10-11,13-14H2,1-4H3,(H,25,31)/t15-,21-/m0/s1
InChIKeyJAQHADQQUZOYAY-BTYIYWSLSA-N
XLogP2.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-6-(3-fluorophenyl)-4-[[(3R)-4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140276
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3R)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140263
ethyl (6S)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140275
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl (6S)-6-(3-fluorophenyl)-4-[[(3R)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140255
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 (6R)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140237
ethyl (6R)-6-(3,4-dimethoxyphenyl)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625518
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 (6R)-4-[[(3R)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139521
ethyl (6R)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625962
ethyl 3-ethyl-4-[[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821937

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93140258) is ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JAQHADQQUZOYAY-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-5-19(29)28-11-10-27(13-15(28)3)14-18-20(22(30)32-6-2)21(25-23(31)26(18)4)16-8-7-9-17(24)12-16/h7-9,12,15,21H,5-6,10-11,13-14H2,1-4H3,(H,25,31)/t15-,21-/m0/s1.
What are the key properties of ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(3-fluorophenyl)-3-methyl-4-[[(3S)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93140258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).