[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium

C22H34N3O3+ — CID 6987574

IUPAC[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
SMILESCCOC(=O)C1=C(C[NH+](C(C)C)C(C)C)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H33N3O3/c1-8-28-21(26)19-18(12-25(13(2)3)14(4)5)23-22(27)24-20(19)17-11-15(6)9-10-16(17)7/h9-11,13-14,20H,8,12H2,1-7H3,(H2,23,24,27)/p+1/t20-/m1/s1
InChIKeyUGVSPEDVSKUWPW-HXUWFJFHSA-O
MW388.53 g/mol
LogP2.18
Rot. Bonds7

About [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium

[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium (PubChem CID 6987574) has the molecular formula C22H34N3O3+ and a molecular weight of 388.53 g/mol. Its IUPAC name is [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
PubChem CID6987574
Molecular FormulaC22H34N3O3+
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC Name[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
SMILESCCOC(=O)C1=C(C[NH+](C(C)C)C(C)C)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C22H33N3O3/c1-8-28-21(26)19-18(12-25(13(2)3)14(4)5)23-22(27)24-20(19)17-11-15(6)9-10-16(17)7/h9-11,13-14,20H,8,12H2,1-7H3,(H2,23,24,27)/p+1/t20-/m1/s1
InChIKeyUGVSPEDVSKUWPW-HXUWFJFHSA-O
XLogP2.18
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6987629
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
ethyl (4S)-6-[(4-bromophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830197
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899
ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4918254
[(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
ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916909
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium?
The IUPAC name of [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium (CID 6987574) is [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium?
The canonical SMILES for [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium is CCOC(=O)C1=C(C[NH+](C(C)C)C(C)C)NC(=O)N[C@@H]1c1cc(C)ccc1C.
What is the InChIKey of [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium?
The InChIKey is UGVSPEDVSKUWPW-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H33N3O3/c1-8-28-21(26)19-18(12-25(13(2)3)14(4)5)23-22(27)24-20(19)17-11-15(6)9-10-16(17)7/h9-11,13-14,20H,8,12H2,1-7H3,(H2,23,24,27)/p+1/t20-/m1/s1.
What are the key properties of [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium?
[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium has a molecular weight of 388.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 6987574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).