methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C29H40N2O2 — CID 25135838

IUPACmethyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCNC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2)N(CCCC)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C29H40N2O2/c1-6-8-18-30-25-20-26(23-14-10-21(3)11-15-23)31(19-9-7-2)28(27(25)29(32)33-5)24-16-12-22(4)13-17-24/h10-17,26,28,30H,6-9,18-20H2,1-5H3/t26-,28+/m0/s1
InChIKeyNHFDTTXZPIQYGX-XTEPFMGCSA-N
MW448.65 g/mol
LogP6.41
Rot. Bonds10

About methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 25135838) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID25135838
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Namemethyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCNC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2)N(CCCC)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C29H40N2O2/c1-6-8-18-30-25-20-26(23-14-10-21(3)11-15-23)31(19-9-7-2)28(27(25)29(32)33-5)24-16-12-22(4)13-17-24/h10-17,26,28,30H,6-9,18-20H2,1-5H3/t26-,28+/m0/s1
InChIKeyNHFDTTXZPIQYGX-XTEPFMGCSA-N
XLogP6.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
Stk364061
CID 2847047
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 4-(4-cyanophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391291
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907
Methyl 6-methyl-4-(naphthalen-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2907505
6-Methyl-2-thioxo-4-p-tolyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
CID 2861646
4-[5-Methoxycarbonyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461569
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 16745669
methyl (6S)-3-but-2-ynyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 16759670

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 25135838) is methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCCCNC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2)N(CCCC)[C@H](c2ccc(C)cc2)C1.
What is the InChIKey of methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NHFDTTXZPIQYGX-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-6-8-18-30-25-20-26(23-14-10-21(3)11-15-23)31(19-9-7-2)28(27(25)29(32)33-5)24-16-12-22(4)13-17-24/h10-17,26,28,30H,6-9,18-20H2,1-5H3/t26-,28+/m0/s1.
What are the key properties of methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-1-butyl-4-(butylamino)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 25135838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).