ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate

C24H28Cl2N4O4 — CID 3882109

IUPACethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H28Cl2N4O4/c1-5-7-19-20(24(33)34-6-2)21(28-15(4)27-19)23(32)29-10-11-30(14(3)13-29)22(31)16-8-9-17(25)18(26)12-16/h8-9,12,14H,5-7,10-11,13H2,1-4H3
InChIKeyHOYXZEZVSQNAFB-UHFFFAOYSA-N
MW507.42 g/mol
LogP4.21
Rot. Bonds6

About ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate

ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (PubChem CID 3882109) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
PubChem CID3882109
Molecular FormulaC24H28Cl2N4O4
Molecular Weight507.42 g/mol
Exact Mass506.15
IUPAC Nameethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C24H28Cl2N4O4/c1-5-7-19-20(24(33)34-6-2)21(28-15(4)27-19)23(32)29-10-11-30(14(3)13-29)22(31)16-8-9-17(25)18(26)12-16/h8-9,12,14H,5-7,10-11,13H2,1-4H3
InChIKeyHOYXZEZVSQNAFB-UHFFFAOYSA-N
XLogP4.21
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 4572009
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 42743483
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (CID 3882109) is ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is CCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is HOYXZEZVSQNAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4/c1-5-7-19-20(24(33)34-6-2)21(28-15(4)27-19)23(32)29-10-11-30(14(3)13-29)22(31)16-8-9-17(25)18(26)12-16/h8-9,12,14H,5-7,10-11,13H2,1-4H3.
What are the key properties of ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 507.42 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 3882109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).