5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one

C27H31FN4O3S — CID 42739264

IUPAC5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Sc3nc(C)c(Cc4ccc(F)cc4)c(=O)n3C)CC2)cc1
InChIInChI=1S/C27H31FN4O3S/c1-18-24(17-20-5-7-21(28)8-6-20)26(34)30(3)27(29-18)36-19(2)25(33)32-15-13-31(14-16-32)22-9-11-23(35-4)12-10-22/h5-12,19H,13-17H2,1-4H3
InChIKeyUPSOBWJPKZLFOK-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.66
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one

5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one (PubChem CID 42739264) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
PubChem CID42739264
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)C(C)Sc3nc(C)c(Cc4ccc(F)cc4)c(=O)n3C)CC2)cc1
InChIInChI=1S/C27H31FN4O3S/c1-18-24(17-20-5-7-21(28)8-6-20)26(34)30(3)27(29-18)36-19(2)25(33)32-15-13-31(14-16-32)22-9-11-23(35-4)12-10-22/h5-12,19H,13-17H2,1-4H3
InChIKeyUPSOBWJPKZLFOK-UHFFFAOYSA-N
XLogP3.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738649
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
ethyl (2R)-2-[5-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoate
CID 7231480
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 43904564
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
1-[4-[2-cyclopropyl-5-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286569
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one (CID 42739264) is 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one is COc1ccc(N2CCN(C(=O)C(C)Sc3nc(C)c(Cc4ccc(F)cc4)c(=O)n3C)CC2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The InChIKey is UPSOBWJPKZLFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-18-24(17-20-5-7-21(28)8-6-20)26(34)30(3)27(29-18)36-19(2)25(33)32-15-13-31(14-16-32)22-9-11-23(35-4)12-10-22/h5-12,19H,13-17H2,1-4H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one?
5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one has a molecular weight of 510.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42739264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).