2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid

C24H26N6O2 — CID 157378204

IUPAC2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1cccc(-c2cc(C(/C=N/Cc3cccc(C(C)(C)C(=O)O)c3)=NN)nc(N)n2)c1
InChIInChI=1S/C24H26N6O2/c1-15-6-4-8-17(10-15)19-12-20(29-23(25)28-19)21(30-26)14-27-13-16-7-5-9-18(11-16)24(2,3)22(31)32/h4-12,14H,13,26H2,1-3H3,(H,31,32)(H2,25,28,29)/b27-14+,30-21?
InChIKeyOYQBCWDCDGODPV-HRSIQIOISA-N
MW430.51 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid

2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 157378204) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid
PubChem CID157378204
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1cccc(-c2cc(C(/C=N/Cc3cccc(C(C)(C)C(=O)O)c3)=NN)nc(N)n2)c1
InChIInChI=1S/C24H26N6O2/c1-15-6-4-8-17(10-15)19-12-20(29-23(25)28-19)21(30-26)14-27-13-16-7-5-9-18(11-16)24(2,3)22(31)32/h4-12,14H,13,26H2,1-3H3,(H,31,32)(H2,25,28,29)/b27-14+,30-21?
InChIKeyOYQBCWDCDGODPV-HRSIQIOISA-N
XLogP3.33
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid
CID 157378202
2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
CID 174111496
4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
CID 157055805
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 174111712
3-[6-[[[(2E)-2-[2-amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 156666517
4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355
3-[6-[[[(2E)-2-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]butanoic acid
CID 156666525
2-amino-6-(3-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 54850447
2-methyl-2-[3-[(3-methylphenyl)methylsulfonylamino]phenyl]propanoic acid
CID 167927121
2-amino-6-(4-tert-butylphenyl)pyrimidine-4-carboxylic acid
CID 28799538

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid (CID 157378204) is 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid is Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C(C)(C)C(=O)O)c3)=NN)nc(N)n2)c1.
What is the InChIKey of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is OYQBCWDCDGODPV-HRSIQIOISA-N. The full InChI is InChI=1S/C24H26N6O2/c1-15-6-4-8-17(10-15)19-12-20(29-23(25)28-19)21(30-26)14-27-13-16-7-5-9-18(11-16)24(2,3)22(31)32/h4-12,14H,13,26H2,1-3H3,(H,31,32)(H2,25,28,29)/b27-14+,30-21?.
What are the key properties of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid?
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 430.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 157378204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).