[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium

C22H25FN3O3+ — CID 9430110

IUPAC[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
SMILESCOC(=O)C1=C(C[NH2+]Cc2ccc(F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H24FN3O3/c1-13-4-5-14(2)17(10-13)20-19(21(27)29-3)18(25-22(28)26-20)12-24-11-15-6-8-16(23)9-7-15/h4-10,20,24H,11-12H2,1-3H3,(H2,25,26,28)/p+1/t20-/m0/s1
InChIKeyQTPKZFAINQPMSG-FQEVSTJZSA-O
MW398.46 g/mol
LogP1.99
Rot. Bonds6

About [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium

[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 9430110) has the molecular formula C22H25FN3O3+ and a molecular weight of 398.46 g/mol. Its IUPAC name is [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
PubChem CID9430110
Molecular FormulaC22H25FN3O3+
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
SMILESCOC(=O)C1=C(C[NH2+]Cc2ccc(F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H24FN3O3/c1-13-4-5-14(2)17(10-13)20-19(21(27)29-3)18(25-22(28)26-20)12-24-11-15-6-8-16(23)9-7-15/h4-10,20,24H,11-12H2,1-3H3,(H2,25,26,28)/p+1/t20-/m0/s1
InChIKeyQTPKZFAINQPMSG-FQEVSTJZSA-O
XLogP1.99
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium with MolForge

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Related Compounds

methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7126399
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29004874
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
methyl (4S)-6-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830300
[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7322144
methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40785169

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium (CID 9430110) is [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium is COC(=O)C1=C(C[NH2+]Cc2ccc(F)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is QTPKZFAINQPMSG-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24FN3O3/c1-13-4-5-14(2)17(10-13)20-19(21(27)29-3)18(25-22(28)26-20)12-24-11-15-6-8-16(23)9-7-15/h4-10,20,24H,11-12H2,1-3H3,(H2,25,26,28)/p+1/t20-/m0/s1.
What are the key properties of [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium?
[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 398.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 9430110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).