cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride

C25H39ClN4O3 — CID 68626448

IUPACcyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NCCCCCN)cc2)NC(=O)N1.Cl
InChIInChI=1S/C25H38N4O3.ClH/c1-2-21-22(24(30)32-17-18-9-5-3-6-10-18)23(29-25(31)28-21)19-11-13-20(14-12-19)27-16-8-4-7-15-26;/h11-14,18,23,27H,2-10,15-17,26H2,1H3,(H2,28,29,31);1H
InChIKeyVNAPECCYCPNPEQ-UHFFFAOYSA-N
MW479.07 g/mol
LogP4.79
Rot. Bonds11

About cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride

cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride (PubChem CID 68626448) has the molecular formula C25H39ClN4O3 and a molecular weight of 479.07 g/mol. Its IUPAC name is cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namecyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
PubChem CID68626448
Molecular FormulaC25H39ClN4O3
Molecular Weight479.07 g/mol
Exact Mass478.27
IUPAC Namecyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NCCCCCN)cc2)NC(=O)N1.Cl
InChIInChI=1S/C25H38N4O3.ClH/c1-2-21-22(24(30)32-17-18-9-5-3-6-10-18)23(29-25(31)28-21)19-11-13-20(14-12-19)27-16-8-4-7-15-26;/h11-14,18,23,27H,2-10,15-17,26H2,1H3,(H2,28,29,31);1H
InChIKeyVNAPECCYCPNPEQ-UHFFFAOYSA-N
XLogP4.79
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.07
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68626449
cyclohexylmethyl 6-ethyl-4-(3-hydroxy-4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588045
cyclohexylmethyl 6-ethyl-4-(3-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194202
cyclohexylmethyl 4-(3-acetyloxy-4-chlorophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71588037
cyclohexylmethyl 4-(3-chloro-4-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68627799
ethyl 4-(4-cyclohexyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844066
cyclohexylmethyl 4-(3-butoxycarbonyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68641623
cyclohexylmethyl (4S)-4-(3-benzoyloxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46194070
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633
ethyl 4-(4-cyclohexylsulfanylphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844664
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
ethyl (4R)-6-[(3,4-dimethylanilino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665248

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride (CID 68626448) is cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NCCCCCN)cc2)NC(=O)N1.Cl.
What is the InChIKey of cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is VNAPECCYCPNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3.ClH/c1-2-21-22(24(30)32-17-18-9-5-3-6-10-18)23(29-25(31)28-21)19-11-13-20(14-12-19)27-16-8-4-7-15-26;/h11-14,18,23,27H,2-10,15-17,26H2,1H3,(H2,28,29,31);1H.
What are the key properties of cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 479.07 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-[4-(5-aminopentylamino)phenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 68626448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).