ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

C28H38N4O4 — CID 42743360

IUPACethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC)CC2C)cc1
InChIInChI=1S/C28H38N4O4/c1-6-8-9-10-11-22-12-14-23(15-13-22)26(33)32-17-16-31(18-19(32)3)27(34)25-24(28(35)36-7-2)20(4)29-21(5)30-25/h12-15,19H,6-11,16-18H2,1-5H3
InChIKeyVDLODAIOSGABGT-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.38
Rot. Bonds9

About ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate

ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (PubChem CID 42743360) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
PubChem CID42743360
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC)CC2C)cc1
InChIInChI=1S/C28H38N4O4/c1-6-8-9-10-11-22-12-14-23(15-13-22)26(33)32-17-16-31(18-19(32)3)27(34)25-24(28(35)36-7-2)20(4)29-21(5)30-25/h12-15,19H,6-11,16-18H2,1-5H3
InChIKeyVDLODAIOSGABGT-UHFFFAOYSA-N
XLogP4.38
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3646911
ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
CID 4221331
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
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-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 4-[4-(2,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 4572009
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 5033555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate (CID 42743360) is ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is CCCCCCc1ccc(C(=O)N2CCN(C(=O)c3nc(C)nc(C)c3C(=O)OCC)CC2C)cc1.
What is the InChIKey of ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is VDLODAIOSGABGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-6-8-9-10-11-22-12-14-23(15-13-22)26(33)32-17-16-31(18-19(32)3)27(34)25-24(28(35)36-7-2)20(4)29-21(5)30-25/h12-15,19H,6-11,16-18H2,1-5H3.
What are the key properties of ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate?
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 42743360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).