methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C24H29N3O2 — CID 135693561

IUPACmethyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-17(2)15-25-24-26-22(20-13-9-6-10-14-20)21(23(28)29-4)18(3)27(24)16-19-11-7-5-8-12-19/h5-14,17,22H,15-16H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyNBVRXWUJZIGDPU-QFIPXVFZSA-N
MW391.52 g/mol
LogP4.29
Rot. Bonds6

About methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693561) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693561
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namemethyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC(C)C)N[C@H]1c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-17(2)15-25-24-26-22(20-13-9-6-10-14-20)21(23(28)29-4)18(3)27(24)16-19-11-7-5-8-12-19/h5-14,17,22H,15-16H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyNBVRXWUJZIGDPU-QFIPXVFZSA-N
XLogP4.29
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
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
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-[5-(4-phenyl-piperidin-1-yl)-pentyl]-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10815549
Stk364061
CID 2847047
Cyclohexylmethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855431
6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 3-methyl-cyclohexyl ester
CID 3090718
methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
cyclohexylmethyl 6-ethyl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57327888
Cyclohexyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836907
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 135693561) is methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC(C)C)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NBVRXWUJZIGDPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17(2)15-25-24-26-22(20-13-9-6-10-14-20)21(23(28)29-4)18(3)27(24)16-19-11-7-5-8-12-19/h5-14,17,22H,15-16H2,1-4H3,(H,25,26)/t22-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-4-methyl-2-(2-methylpropylimino)-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).