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

C23H15F2N4O- — CID 142196853

IUPAC(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C23H16F2N4O/c24-16-4-1-14(2-5-16)22(30)19-13-15(3-10-20(19)26)21-11-12-27-23(29-21)28-18-8-6-17(25)7-9-18/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+
InChIKeyGMCHHQIWFFJDTN-BPHNXJNLSA-M
MW401.40 g/mol
LogP4.24
Rot. Bonds4

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

(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 142196853) has the molecular formula C23H15F2N4O- and a molecular weight of 401.40 g/mol. Its IUPAC name is (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
PubChem CID142196853
Molecular FormulaC23H15F2N4O-
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C23H16F2N4O/c24-16-4-1-14(2-5-16)22(30)19-13-15(3-10-20(19)26)21-11-12-27-23(29-21)28-18-8-6-17(25)7-9-18/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+
InChIKeyGMCHHQIWFFJDTN-BPHNXJNLSA-M
XLogP4.24
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-(2,6-Difluorobenzyl)pyrimidin-2-ylamino)benzonitrile
CID 52952626
(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739949
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530290
US9205085, Msx-196
CID 49857288
N-(3,4-difluorophenyl)-6-phenyl-2-pyridin-4-ylpyrimidin-4-amine
CID 70789681
4-[[4-[(2-Fluorophenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 53379718
4-[[4-[(3-Fluorophenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56661428
4-[[4-[(2,5-Difluorophenyl)-hydroxy-methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56668298
4-[[4-[1-(3-Fluorophenyl)-1-hydroxy-ethyl]pyrimidin-2-yl]amino]benzonitrile
CID 86577971
[4-(4-Fluoroanilino)pyrimidin-5-yl]-phenylmethanol
CID 137633343

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (CID 142196853) is (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is [H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1.
What is the InChIKey of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is GMCHHQIWFFJDTN-BPHNXJNLSA-M. The full InChI is InChI=1S/C23H16F2N4O/c24-16-4-1-14(2-5-16)22(30)19-13-15(3-10-20(19)26)21-11-12-27-23(29-21)28-18-8-6-17(25)7-9-18/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+.
What are the key properties of (Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 401.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 142196853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).