ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N3O2 — CID 135475281

IUPACethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC/N=C1\NC(c2ccccc2)=C(C(=O)OCC)C(c2ccccc2)N1
InChIInChI=1S/C23H27N3O2/c1-3-5-16-24-23-25-20(17-12-8-6-9-13-17)19(22(27)28-4-2)21(26-23)18-14-10-7-11-15-18/h6-15,20H,3-5,16H2,1-2H3,(H2,24,25,26)
InChIKeyKTPISLNLEKTDSO-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.05
Rot. Bonds7

About ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 135475281) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID135475281
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Nameethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC/N=C1\NC(c2ccccc2)=C(C(=O)OCC)C(c2ccccc2)N1
InChIInChI=1S/C23H27N3O2/c1-3-5-16-24-23-25-20(17-12-8-6-9-13-17)19(22(27)28-4-2)21(26-23)18-14-10-7-11-15-18/h6-15,20H,3-5,16H2,1-2H3,(H2,24,25,26)
InChIKeyKTPISLNLEKTDSO-UHFFFAOYSA-N
XLogP4.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl 2-oxo-6-phenyl-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843255
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl (4R)-4-[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27088197
ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845036
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 135475281) is ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC/N=C1\NC(c2ccccc2)=C(C(=O)OCC)C(c2ccccc2)N1.
What is the InChIKey of ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KTPISLNLEKTDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-5-16-24-23-25-20(17-12-8-6-9-13-17)19(22(27)28-4-2)21(26-23)18-14-10-7-11-15-18/h6-15,20H,3-5,16H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135475281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).