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

C20H26Cl2N4O3 — CID 93138914

IUPACethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N4O3/c1-4-29-19(27)17-16(12-26-9-7-24(2)8-10-26)25(3)20(28)23-18(17)14-6-5-13(21)11-15(14)22/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMWFLAMAJZBUEEP-SFHVURJKSA-N
MW441.36 g/mol
LogP2.75
Rot. Bonds5

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

ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138914) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93138914
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC Nameethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N4O3/c1-4-29-19(27)17-16(12-26-9-7-24(2)8-10-26)25(3)20(28)23-18(17)14-6-5-13(21)11-15(14)22/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMWFLAMAJZBUEEP-SFHVURJKSA-N
XLogP2.75
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98292270
ethyl (6R)-6-(2,4-dichlorophenyl)-4-[[(3S)-4-(ethylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142183
ethyl 6-(2,4-dichlorophenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821471
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl 6-(2,3-dichlorophenyl)-3-methyl-2-oxo-4-(piperazin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821327
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821985
ethyl (6R)-4-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129423132
ethyl (6R)-6-(2-chlorophenyl)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139781

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93138914) is ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C)CC2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MWFLAMAJZBUEEP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3/c1-4-29-19(27)17-16(12-26-9-7-24(2)8-10-26)25(3)20(28)23-18(17)14-6-5-13(21)11-15(14)22/h5-6,11,18H,4,7-10,12H2,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 441.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).