4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide

C26H40N4O2 — CID 110222879

IUPAC4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(C(C)C)nc1C1CCC(CNC(=O)CC2C=CCC2)CC1
InChIInChI=1S/C26H40N4O2/c1-5-30(6-2)26(32)22-17-28-25(18(3)4)29-24(22)21-13-11-20(12-14-21)16-27-23(31)15-19-9-7-8-10-19/h7,9,17-21H,5-6,8,10-16H2,1-4H3,(H,27,31)
InChIKeyBAJLVTSNJWBFPU-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.83
Rot. Bonds9

About 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide

4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 110222879) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID110222879
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc(C(C)C)nc1C1CCC(CNC(=O)CC2C=CCC2)CC1
InChIInChI=1S/C26H40N4O2/c1-5-30(6-2)26(32)22-17-28-25(18(3)4)29-24(22)21-13-11-20(12-14-21)16-27-23(31)15-19-9-7-8-10-19/h7,9,17-21H,5-6,8,10-16H2,1-4H3,(H,27,31)
InChIKeyBAJLVTSNJWBFPU-UHFFFAOYSA-N
XLogP4.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 110222879) is 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide is CCN(CC)C(=O)c1cnc(C(C)C)nc1C1CCC(CNC(=O)CC2C=CCC2)CC1.
What is the InChIKey of 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is BAJLVTSNJWBFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-5-30(6-2)26(32)22-17-28-25(18(3)4)29-24(22)21-13-11-20(12-14-21)16-27-23(31)15-19-9-7-8-10-19/h7,9,17-21H,5-6,8,10-16H2,1-4H3,(H,27,31).
What are the key properties of 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide?
4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-cyclopent-2-en-1-ylacetyl)amino]methyl]cyclohexyl]-N,N-diethyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 110222879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).