ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate

C30H30N4O2 — CID 66507852

IUPACethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N\C#N)N(Cc2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C30H30N4O2/c1-4-36-29(35)27-23(3)33(19-24-11-7-5-8-12-24)30(32-21-31)34(20-25-13-9-6-10-14-25)28(27)26-17-15-22(2)16-18-26/h5-18,28H,4,19-20H2,1-3H3/b32-30+
InChIKeySJALIEMLIOBOND-NHQGMKOOSA-N
MW478.60 g/mol
LogP5.73
Rot. Bonds7

About ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate

ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate (PubChem CID 66507852) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
PubChem CID66507852
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Nameethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N\C#N)N(Cc2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C30H30N4O2/c1-4-36-29(35)27-23(3)33(19-24-11-7-5-8-12-24)30(32-21-31)34(20-25-13-9-6-10-14-25)28(27)26-17-15-22(2)16-18-26/h5-18,28H,4,19-20H2,1-3H3/b32-30+
InChIKeySJALIEMLIOBOND-NHQGMKOOSA-N
XLogP5.73
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
ethyl 2-hydroxy-6-methyl-4-phenyl-1,3-dipropyl-2,4-dihydropyrimidine-5-carboxylate
CID 174676086
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate (CID 66507852) is ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N\C#N)N(Cc2ccccc2)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate?
The InChIKey is SJALIEMLIOBOND-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-4-36-29(35)27-23(3)33(19-24-11-7-5-8-12-24)30(32-21-31)34(20-25-13-9-6-10-14-25)28(27)26-17-15-22(2)16-18-26/h5-18,28H,4,19-20H2,1-3H3/b32-30+.
What are the key properties of ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate?
ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 66507852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).