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

C24H18FN4O- — CID 142196861

IUPAC(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(NCc3ccccc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O/c25-19-9-6-17(7-10-19)23(30)20-14-18(8-11-21(20)26)22-12-13-27-24(29-22)28-15-16-4-2-1-3-5-16/h1-14,26,30H,15H2,(H,27,28,29)/p-1/b23-20-,26-21+
InChIKeyZIFZGPWFGCAOCR-SVWANLHPSA-M
MW397.43 g/mol
LogP3.97
Rot. Bonds5

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

(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 142196861) has the molecular formula C24H18FN4O- and a molecular weight of 397.43 g/mol. Its IUPAC name is (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
PubChem CID142196861
Molecular FormulaC24H18FN4O-
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(NCc3ccccc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C24H19FN4O/c25-19-9-6-17(7-10-19)23(30)20-14-18(8-11-21(20)26)22-12-13-27-24(29-22)28-15-16-4-2-1-3-5-16/h1-14,26,30H,15H2,(H,27,28,29)/p-1/b23-20-,26-21+
InChIKeyZIFZGPWFGCAOCR-SVWANLHPSA-M
XLogP3.97
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.97
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'}

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Related Compounds

5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
(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
US9205085, Msx-196
CID 49857288
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-[1-(3-Fluorophenyl)-1-hydroxy-ethyl]pyrimidin-2-yl]amino]benzonitrile
CID 86577971
2,6-Difluoro-4-[2-(methylamino)-4-(4-methylphenyl)pyrimidin-5-yl]phenol
CID 122186119
[4-(4-Fluoroanilino)pyrimidin-5-yl]-phenylmethanol
CID 137633343
4-[4-(3-Amino-phenyl)-pyrimidin-2-ylamino]-phenol
CID 11572678
[3-[[5-Fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
CID 22060551

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (CID 142196861) is (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is [H]/N=C1\C=CC(c2ccnc(NCc3ccccc3)n2)=C\C1=C(\[O-])c1ccc(F)cc1.
What is the InChIKey of (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is ZIFZGPWFGCAOCR-SVWANLHPSA-M. The full InChI is InChI=1S/C24H19FN4O/c25-19-9-6-17(7-10-19)23(30)20-14-18(8-11-21(20)26)22-12-13-27-24(29-22)28-15-16-4-2-1-3-5-16/h1-14,26,30H,15H2,(H,27,28,29)/p-1/b23-20-,26-21+.
What are the key properties of (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 397.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 142196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).