ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate

C22H29ClN4O4 — CID 42822062

IUPACethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O4/c1-4-18(28)27-12-10-26(11-13-27)14-17-19(21(29)31-5-2)20(24-22(30)25(17)3)15-6-8-16(23)9-7-15/h6-9,20H,4-5,10-14H2,1-3H3,(H,24,30)
InChIKeyAMSXZKBTYLINDC-UHFFFAOYSA-N
MW448.95 g/mol
LogP2.41
Rot. Bonds6

About ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822062) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822062
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Nameethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)CC)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O4/c1-4-18(28)27-12-10-26(11-13-27)14-17-19(21(29)31-5-2)20(24-22(30)25(17)3)15-6-8-16(23)9-7-15/h6-9,20H,4-5,10-14H2,1-3H3,(H,24,30)
InChIKeyAMSXZKBTYLINDC-UHFFFAOYSA-N
XLogP2.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(4-chlorophenyl)-4-[[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140199
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139174
ethyl 6-(4-chlorophenyl)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822066
ethyl 6-(4-chlorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822068
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl (6R)-6-(4-chlorophenyl)-4-[[(3S)-4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625695
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821689
ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821807

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42822062) is ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)CC)CC2)N(C)C(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AMSXZKBTYLINDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-4-18(28)27-12-10-26(11-13-27)14-17-19(21(29)31-5-2)20(24-22(30)25(17)3)15-6-8-16(23)9-7-15/h6-9,20H,4-5,10-14H2,1-3H3,(H,24,30).
What are the key properties of ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).