N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine

C24H18F2N4O — CID 89175551

IUPACN-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\OC)c1ccc(F)cc1
InChIInChI=1S/C24H18F2N4O/c1-31-23(15-2-5-17(25)6-3-15)20-14-16(4-11-21(20)27)22-12-13-28-24(30-22)29-19-9-7-18(26)8-10-19/h2-14,27H,1H3,(H,28,29,30)/b23-20-,27-21+
InChIKeyWALREDVFKZCJSW-XSBZQNGPSA-N
MW416.43 g/mol
LogP5.53
Rot. Bonds5

About N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine

N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine (PubChem CID 89175551) has the molecular formula C24H18F2N4O and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
PubChem CID89175551
Molecular FormulaC24H18F2N4O
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC NameN-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\OC)c1ccc(F)cc1
InChIInChI=1S/C24H18F2N4O/c1-31-23(15-2-5-17(25)6-3-15)20-14-16(4-11-21(20)27)22-12-13-28-24(30-22)29-19-9-7-18(26)8-10-19/h2-14,27H,1H3,(H,28,29,30)/b23-20-,27-21+
InChIKeyWALREDVFKZCJSW-XSBZQNGPSA-N
XLogP5.53
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.53
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

(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-pyridin-3-ylmethanolate
CID 142915709
[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
CID 142196866
[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
CID 142196769
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
CID 171348183
5-fluoro-N-[4-[2-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-1H-indole-2-carboxamide
CID 44525485
N-(4-methoxyphenyl)-4-(1-methylpyridin-1-ium-4-yl)pyrimidin-2-amine iodide
CID 14722187
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
4-(4-fluorophenoxy)-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-2-amine
CID 56575483
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine (CID 89175551) is N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine is [H]/N=C1\C=CC(c2ccnc(Nc3ccc(F)cc3)n2)=C\C1=C(\OC)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
The InChIKey is WALREDVFKZCJSW-XSBZQNGPSA-N. The full InChI is InChI=1S/C24H18F2N4O/c1-31-23(15-2-5-17(25)6-3-15)20-14-16(4-11-21(20)27)22-12-13-28-24(30-22)29-19-9-7-18(26)8-10-19/h2-14,27H,1H3,(H,28,29,30)/b23-20-,27-21+.
What are the key properties of N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine?
N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine has a molecular weight of 416.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-4-iminocyclohexa-1,5-dien-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 89175551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).