ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate

C27H44N4O4 — CID 4221331

IUPACethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCCCCCCCCC(=O)N1CCN(C(=O)c2nc(C)nc(C)c2C(=O)OCC)CC1C
InChIInChI=1S/C27H44N4O4/c1-6-8-9-10-11-12-13-14-15-16-23(32)31-18-17-30(19-20(31)3)26(33)25-24(27(34)35-7-2)21(4)28-22(5)29-25/h20H,6-19H2,1-5H3
InChIKeyMESPLEHHWXQABK-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.86
Rot. Bonds13

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

ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate (PubChem CID 4221331) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
PubChem CID4221331
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Nameethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
SMILESCCCCCCCCCCCC(=O)N1CCN(C(=O)c2nc(C)nc(C)c2C(=O)OCC)CC1C
InChIInChI=1S/C27H44N4O4/c1-6-8-9-10-11-12-13-14-15-16-23(32)31-18-17-30(19-20(31)3)26(33)25-24(27(34)35-7-2)21(4)28-22(5)29-25/h20H,6-19H2,1-5H3
InChIKeyMESPLEHHWXQABK-UHFFFAOYSA-N
XLogP4.86
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate (CID 4221331) is ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate is CCCCCCCCCCCC(=O)N1CCN(C(=O)c2nc(C)nc(C)c2C(=O)OCC)CC1C.
What is the InChIKey of ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is MESPLEHHWXQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-6-8-9-10-11-12-13-14-15-16-23(32)31-18-17-30(19-20(31)3)26(33)25-24(27(34)35-7-2)21(4)28-22(5)29-25/h20H,6-19H2,1-5H3.
What are the key properties of ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate?
ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 4221331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).