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

C26H34N4O6 — CID 42743483

IUPACethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C26H34N4O6/c1-7-9-20-22(26(33)36-8-2)23(28-17(4)27-20)25(32)29-12-13-30(16(3)15-29)24(31)19-11-10-18(34-5)14-21(19)35-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3
InChIKeyPYGKGKNHYYLYIB-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.92
Rot. Bonds8

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

ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (PubChem CID 42743483) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
PubChem CID42743483
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Nameethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)C(C)C2)c1C(=O)OCC
InChIInChI=1S/C26H34N4O6/c1-7-9-20-22(26(33)36-8-2)23(28-17(4)27-20)25(32)29-12-13-30(16(3)15-29)24(31)19-11-10-18(34-5)14-21(19)35-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3
InChIKeyPYGKGKNHYYLYIB-UHFFFAOYSA-N
XLogP2.92
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
ethyl 4-[4-(2,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 4572009
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
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-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 4598757
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 3579196
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate (CID 42743483) is ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is CCCc1nc(C)nc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)C(C)C2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is PYGKGKNHYYLYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-7-9-20-22(26(33)36-8-2)23(28-17(4)27-20)25(32)29-12-13-30(16(3)15-29)24(31)19-11-10-18(34-5)14-21(19)35-6/h10-11,14,16H,7-9,12-13,15H2,1-6H3.
What are the key properties of ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,4-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).