ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H32N4O3 — CID 93139092

IUPACethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-26-18(15-25-12-10-24(4)11-13-25)19(21(27)29-6-2)20(23-22(26)28)17-9-7-8-16(3)14-17/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,23,28)/t20-/m1/s1
InChIKeyFDFVGJAHPIIBSH-HXUWFJFHSA-N
MW400.52 g/mol
LogP2.15
Rot. Bonds6

About ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139092) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139092
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-26-18(15-25-12-10-24(4)11-13-25)19(21(27)29-6-2)20(23-22(26)28)17-9-7-8-16(3)14-17/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,23,28)/t20-/m1/s1
InChIKeyFDFVGJAHPIIBSH-HXUWFJFHSA-N
XLogP2.15
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143526
ethyl (6S)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143525
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110
ethyl (6R)-6-(3-chlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93089020
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121
ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139089
ethyl (6S)-3-ethyl-4-[[(3R)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140534
ethyl (6R)-3-ethyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 28575200
ethyl (6R)-3-ethyl-2-oxo-6-phenyl-4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 28575250

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139092) is ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C)CC2)N(CC)C(=O)N[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FDFVGJAHPIIBSH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-26-18(15-25-12-10-24(4)11-13-25)19(21(27)29-6-2)20(23-22(26)28)17-9-7-8-16(3)14-17/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,23,28)/t20-/m1/s1.
What are the key properties of ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).