4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid

C19H18N6O4 — CID 19151801

IUPAC4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(C(=O)NNc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C19H18N6O4/c1-29-14-8-4-11(5-9-14)18(26)25-24-17-15(20)16(21-10-22-17)23-13-6-2-12(3-7-13)19(27)28/h2-10H,20H2,1H3,(H,25,26)(H,27,28)(H2,21,22,23,24)
InChIKeyIHERBEHNNLTXQV-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.27
Rot. Bonds7

About 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 19151801) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
PubChem CID19151801
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(C(=O)NNc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1
InChIInChI=1S/C19H18N6O4/c1-29-14-8-4-11(5-9-14)18(26)25-24-17-15(20)16(21-10-22-17)23-13-6-2-12(3-7-13)19(27)28/h2-10H,20H2,1H3,(H,25,26)(H,27,28)(H2,21,22,23,24)
InChIKeyIHERBEHNNLTXQV-UHFFFAOYSA-N
XLogP2.27
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22543504
N'-[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151744
N'-(5-amino-6-hydrazinylpyrimidin-4-yl)-4-methoxybenzohydrazide
CID 19150367
N'-[5-amino-6-(4-methylanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19148584
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
N'-[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151807
N'-[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]-2-chlorobenzohydrazide
CID 19149115
N'-[5-amino-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151751
N'-[5-amino-6-(2-fluoroanilino)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19145195
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19149215
N'-[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22545649
4-[[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19149280

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid (CID 19151801) is 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid is COc1ccc(C(=O)NNc2ncnc(Nc3ccc(C(=O)O)cc3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is IHERBEHNNLTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-29-14-8-4-11(5-9-14)18(26)25-24-17-15(20)16(21-10-22-17)23-13-6-2-12(3-7-13)19(27)28/h2-10H,20H2,1H3,(H,25,26)(H,27,28)(H2,21,22,23,24).
What are the key properties of 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 394.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-[2-(4-methoxybenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 19151801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).