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

C22H19N7O3 — CID 174111496

IUPAC2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C(O)C(=O)O)c3)=NN)nc(N)n2)c1
InChIInChI=1S/C22H19N7O3/c23-10-13-3-1-5-15(7-13)17-9-18(28-22(24)27-17)19(29-25)12-26-11-14-4-2-6-16(8-14)20(30)21(31)32/h1-9,12,20,30H,11,25H2,(H,31,32)(H2,24,27,28)/b26-12+,29-19?
InChIKeyRBOYXYHORUGXEV-TUHMDRIXSA-N
MW429.44 g/mol
LogP1.65
Rot. Bonds7

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

2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid (PubChem CID 174111496) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
PubChem CID174111496
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid
SMILESN#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C(O)C(=O)O)c3)=NN)nc(N)n2)c1
InChIInChI=1S/C22H19N7O3/c23-10-13-3-1-5-15(7-13)17-9-18(28-22(24)27-17)19(29-25)12-26-11-14-4-2-6-16(8-14)20(30)21(31)32/h1-9,12,20,30H,11,25H2,(H,31,32)(H2,24,27,28)/b26-12+,29-19?
InChIKeyRBOYXYHORUGXEV-TUHMDRIXSA-N
XLogP1.65
TPSA183.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

3-[2-amino-6-[2-[(6-propan-2-yl-2-pyridinyl)methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 174111712
1-[(1S)-1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]azetidine-3-carboxylic acid
CID 156666527
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid
CID 157378202
1-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]ethyl]piperidine-4-carboxylic acid
CID 156666576
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-methylpropanoic acid
CID 157378204
1-[[6-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
CID 174111727
3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 162455457
2-[4-[6-[[[2-[6-(3-cyanophenyl)-2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 159918553
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 174112123
4-[2-[(6-tert-butyl-2-pyridinyl)methylimino]ethanehydrazonoyl]-6-(3-fluorophenyl)pyrimidin-2-amine
CID 157055805
2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
CID 156666502

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid (CID 174111496) is 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid is N#Cc1cccc(-c2cc(C(/C=N/Cc3cccc(C(O)C(=O)O)c3)=NN)nc(N)n2)c1.
What is the InChIKey of 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid?
The InChIKey is RBOYXYHORUGXEV-TUHMDRIXSA-N. The full InChI is InChI=1S/C22H19N7O3/c23-10-13-3-1-5-15(7-13)17-9-18(28-22(24)27-17)19(29-25)12-26-11-14-4-2-6-16(8-14)20(30)21(31)32/h1-9,12,20,30H,11,25H2,(H,31,32)(H2,24,27,28)/b26-12+,29-19?.
What are the key properties of 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid?
2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid has a molecular weight of 429.44 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 174111496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).