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

C17H14FN4O+ — CID 142196814

IUPAC[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O/c18-12-4-1-10(2-5-12)16(23)13-9-11(3-6-14(13)19)15-7-8-21-17(20)22-15/h1-9,19,23H,(H2,20,21,22)/p+1/b16-13-,19-14+
InChIKeyWPXHVORLPCZVFB-HARCQHEZSA-O
MW309.32 g/mol
LogP2.31
Rot. Bonds2

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

[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium (PubChem CID 142196814) has the molecular formula C17H14FN4O+ and a molecular weight of 309.32 g/mol. Its IUPAC name is [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium.

Molecular Properties

Compound Name[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
PubChem CID142196814
Molecular FormulaC17H14FN4O+
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O/c18-12-4-1-10(2-5-12)16(23)13-9-11(3-6-14(13)19)15-7-8-21-17(20)22-15/h1-9,19,23H,(H2,20,21,22)/p+1/b16-13-,19-14+
InChIKeyWPXHVORLPCZVFB-HARCQHEZSA-O
XLogP2.31
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
1-(4-Fluoro-phenyl)-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butan-1-ol
CID 10426775
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
3-(4-Fluoro-phenyl)-6-(4-pyrimidin-2-yl-piperazin-1-yl)-hexan-3-ol
CID 10428490
Bis-(4-fluoro-phenyl)-pyrimidin-5-yl-methanol
CID 13813639
2-[4-[(4-Methylpyrimidin-2-yl)amino]phenyl]ethanol
CID 51361052
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The IUPAC name of [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium (CID 142196814) is [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium.
What is the SMILES notation for [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The canonical SMILES for [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium is [H]/N=C1\C=CC(c2ccnc(N)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1.
What is the InChIKey of [(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The InChIKey is WPXHVORLPCZVFB-HARCQHEZSA-O. The full InChI is InChI=1S/C17H13FN4O/c18-12-4-1-10(2-5-12)16(23)13-9-11(3-6-14(13)19)15-7-8-21-17(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]-(4-fluorophenyl)methyl]oxidanium?
[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium has a molecular weight of 309.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(4-fluorophenyl)methyl]oxidanium is sourced from PubChem (CID 142196814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).