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

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

[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium (PubChem CID 7322144) has the molecular formula C22H34N4O4+2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium.

Molecular Properties

Compound Name	[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
PubChem CID	7322144
Molecular Formula	C22H34N4O4+2
Molecular Weight	418.54 g/mol
Exact Mass	418.26
IUPAC Name	[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
SMILES	CCOC(=O)C1=C(C[NH2+]CC[NH+]2CCOCC2)NC(=O)N[C@@H]1c1cc(C)ccc1C
InChI	InChI=1S/C22H32N4O4/c1-4-30-21(27)19-18(14-23-7-8-26-9-11-29-12-10-26)24-22(28)25-20(19)17-13-15(2)5-6-16(17)3/h5-6,13,20,23H,4,7-12,14H2,1-3H3,(H2,24,25,28)/p+2/t20-/m1/s1
InChIKey	SVNFNMQDMIJRCH-HXUWFJFHSA-P
XLogP	-1.05
TPSA	97.71 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-(2-morpholin-4-ium-4-ylethyl)azanium?

The IUPAC name of [(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) is [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium.

What is the SMILES notation for [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium?

The canonical SMILES for [(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium is CCOC(=O)C1=C(C[NH2+]CC[NH+]2CCOCC2)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-(2-morpholin-4-ium-4-ylethyl)azanium?

The InChIKey is SVNFNMQDMIJRCH-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H32N4O4/c1-4-30-21(27)19-18(14-23-7-8-26-9-11-29-12-10-26)24-22(28)25-20(19)17-13-15(2)5-6-16(17)3/h5-6,13,20,23H,4,7-12,14H2,1-3H3,(H2,24,25,28)/p+2/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-(2-morpholin-4-ium-4-ylethyl)azanium?

[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium has a molecular weight of 418.54 g/mol, XLogP of -1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 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-(2-morpholin-4-ium-4-ylethyl)azanium is sourced from PubChem (CID 7322144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).