ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H21FN4O3S — CID 41087774

IUPACethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)NC(=O)N[C@H]1C
InChIInChI=1S/C23H21FN4O3S/c1-3-31-22(29)19-13(2)25-23(30)26-18(19)12-32-21-17-7-5-4-6-16(17)20(27-28-21)14-8-10-15(24)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,25,26,30)/t13-/m0/s1
InChIKeyYPUSBFKBEYAVFW-ZDUSSCGKSA-N
MW452.51 g/mol
LogP4.05
Rot. Bonds6

About ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41087774) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41087774
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Nameethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)NC(=O)N[C@H]1C
InChIInChI=1S/C23H21FN4O3S/c1-3-31-22(29)19-13(2)25-23(30)26-18(19)12-32-21-17-7-5-4-6-16(17)20(27-28-21)14-8-10-15(24)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,25,26,30)/t13-/m0/s1
InChIKeyYPUSBFKBEYAVFW-ZDUSSCGKSA-N
XLogP4.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-methyl-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30765982
ethyl 4-methyl-2-oxo-6-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47094031
ethyl (4R)-4-methyl-2-oxo-6-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7467374
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
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CID 7224590
ethyl (4S)-6-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40810842
ethyl (4S)-4-methyl-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7254866
ethyl 6-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42899214
ethyl (4R)-6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8006300
ethyl (4R)-4-methyl-6-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 39522568
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CID 7532819

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41087774) is ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YPUSBFKBEYAVFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-3-31-22(29)19-13(2)25-23(30)26-18(19)12-32-21-17-7-5-4-6-16(17)20(27-28-21)14-8-10-15(24)11-9-14/h4-11,13H,3,12H2,1-2H3,(H2,25,26,30)/t13-/m0/s1.
What are the key properties of ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41087774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).