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

C22H32N4O3 — CID 93139242

IUPACethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-25-10-12-26(13-11-25)15-18-19(21(27)29-6-2)20(23-22(28)24(18)4)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
InChIKeyGMSLMMAZBMXEGZ-HXUWFJFHSA-N
MW400.52 g/mol
LogP2.15
Rot. Bonds6

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

ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139242) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139242
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1
InChIInChI=1S/C22H32N4O3/c1-5-25-10-12-26(13-11-25)15-18-19(21(27)29-6-2)20(23-22(28)24(18)4)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
InChIKeyGMSLMMAZBMXEGZ-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 (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl (6R)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139709
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423382
ethyl (6S)-3-methyl-6-(3-methylphenyl)-4-[[(3R)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141083
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl (6R)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140237
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93139242) is ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GMSLMMAZBMXEGZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-25-10-12-26(13-11-25)15-18-19(21(27)29-6-2)20(23-22(28)24(18)4)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)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-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)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).