(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate

C22H15FN5O- — CID 142915709

IUPAC(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1cccnc1
InChIInChI=1S/C22H16FN5O/c23-16-4-6-17(7-5-16)27-22-26-11-9-20(28-22)14-3-8-19(24)18(12-14)21(29)15-2-1-10-25-13-15/h1-13,24,29H,(H,26,27,28)/p-1/b21-18-,24-19+
InChIKeyLDRSTQKKAKNKAL-AXUFAPNRSA-M
MW384.39 g/mol
LogP3.50
Rot. Bonds4

About (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate

(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate (PubChem CID 142915709) has the molecular formula C22H15FN5O- and a molecular weight of 384.39 g/mol. Its IUPAC name is (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate.

Molecular Properties

Compound Name(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate
PubChem CID142915709
Molecular FormulaC22H15FN5O-
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1cccnc1
InChIInChI=1S/C22H16FN5O/c23-16-4-6-17(7-5-16)27-22-26-11-9-20(28-22)14-3-8-19(24)18(12-14)21(29)15-2-1-10-25-13-15/h1-13,24,29H,(H,26,27,28)/p-1/b21-18-,24-19+
InChIKeyLDRSTQKKAKNKAL-AXUFAPNRSA-M
XLogP3.50
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
CID 89175551
[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
CID 142196769
N-(4-fluorophenyl)pyridine-3-carboxamide;hydrochloride
CID 110756411
N-[(3-chlorophenyl)methyl]-4-[(3Z)-4-imino-3-[methoxy(pyrimidin-4-yl)methylidene]cyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
CID 89200013
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
N-(4-fluorophenyl)-4-(3-nitrophenyl)pyrimidin-2-amine
CID 11673977
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
N-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307236
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
CID 171348183
2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70770241
N-(6-chloro-3-pyridinyl)-4-(2-fluorophenyl)pyrimidin-2-amine
CID 110170632

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate?
The IUPAC name of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate (CID 142915709) is (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate.
What is the SMILES notation for (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate?
The canonical SMILES for (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate is [H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1cccnc1.
What is the InChIKey of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate?
The InChIKey is LDRSTQKKAKNKAL-AXUFAPNRSA-M. The full InChI is InChI=1S/C22H16FN5O/c23-16-4-6-17(7-5-16)27-22-26-11-9-20(28-22)14-3-8-19(24)18(12-14)21(29)15-2-1-10-25-13-15/h1-13,24,29H,(H,26,27,28)/p-1/b21-18-,24-19+.
What are the key properties of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate?
(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate has a molecular weight of 384.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate is sourced from PubChem (CID 142915709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).