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

C17H12FN4O- — CID 142196831

IUPAC(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[O-])c1cccc(F)c1
InChIInChI=1S/C17H13FN4O/c18-12-3-1-2-11(8-12)16(23)13-9-10(4-5-14(13)19)15-6-7-21-17(20)22-15/h1-9,19,23H,(H2,20,21,22)/p-1/b16-13-,19-14+
InChIKeyGSWVNRAFXUHAGT-HARCQHEZSA-M
MW307.31 g/mol
LogP1.94
Rot. Bonds2

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

(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate (PubChem CID 142196831) has the molecular formula C17H12FN4O- and a molecular weight of 307.31 g/mol. Its IUPAC name is (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate.

Molecular Properties

Compound Name(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate
PubChem CID142196831
Molecular FormulaC17H12FN4O-
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[O-])c1cccc(F)c1
InChIInChI=1S/C17H13FN4O/c18-12-3-1-2-11(8-12)16(23)13-9-10(4-5-14(13)19)15-6-7-21-17(20)22-15/h1-9,19,23H,(H2,20,21,22)/p-1/b16-13-,19-14+
InChIKeyGSWVNRAFXUHAGT-HARCQHEZSA-M
XLogP1.94
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.94
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

4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-(4-Fluorophenyl)-1-(4-methylpyrimidin-2-YL)piperidin-4-OL
CID 72851395
Phenyl-(4-fluorophenyl)-(5-pyrimidinyl)carbinol
CID 13813646
4-(2-Fluorostyryl)pyrimidin-2-amine
CID 49862581
4-(3-Fluorostyryl)pyrimidin-2-amine
CID 49862631
4-(4-Fluorostyryl)pyrimidin-2-amine
CID 49862632
4-(2-Fluorophenyl)pyrimidin-2-amine
CID 18767991
(Z)-2-(6-phenethylpyrimidin-4-yl)-1-(2-pyridyl)ethenol
CID 135541352
1,1,1,3,3,3-Hexafluoro-2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propan-2-ol
CID 118307643
1-Phenyl-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]ethanol
CID 2795915
(Z)-2-(6-phenethylpyrimidin-4-yl)-1-phenyl-ethenol
CID 135480613

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate?
The IUPAC name of (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate (CID 142196831) is (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate.
What is the SMILES notation for (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate?
The canonical SMILES for (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate is [H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[O-])c1cccc(F)c1.
What is the InChIKey of (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate?
The InChIKey is GSWVNRAFXUHAGT-HARCQHEZSA-M. The full InChI is InChI=1S/C17H13FN4O/c18-12-3-1-2-11(8-12)16(23)13-9-10(4-5-14(13)19)15-6-7-21-17(20)22-15/h1-9,19,23H,(H2,20,21,22)/p-1/b16-13-,19-14+.
What are the key properties of (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate?
(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate has a molecular weight of 307.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate is sourced from PubChem (CID 142196831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).