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

C25H29FN4O5 — CID 95201918

IUPACmethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29FN4O5/c1-33-20-9-4-16(14-21(20)34-2)23-22(24(31)35-3)19(27-25(32)28-23)15-29-10-12-30(13-11-29)18-7-5-17(26)6-8-18/h4-9,14,23H,10-13,15H2,1-3H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyPITOGEKNUMGKQB-QHCPKHFHSA-N
MW484.53 g/mol
LogP2.45
Rot. Bonds7

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

methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201918) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95201918
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Namemethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29FN4O5/c1-33-20-9-4-16(14-21(20)34-2)23-22(24(31)35-3)19(27-25(32)28-23)15-29-10-12-30(13-11-29)18-7-5-17(26)6-8-18/h4-9,14,23H,10-13,15H2,1-3H3,(H2,27,28,32)/t23-/m0/s1
InChIKeyPITOGEKNUMGKQB-QHCPKHFHSA-N
XLogP2.45
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
methyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920883
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457444
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201926
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181381
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201918) is methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PITOGEKNUMGKQB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-33-20-9-4-16(14-21(20)34-2)23-22(24(31)35-3)19(27-25(32)28-23)15-29-10-12-30(13-11-29)18-7-5-17(26)6-8-18/h4-9,14,23H,10-13,15H2,1-3H3,(H2,27,28,32)/t23-/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).