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

C23H15ClFN4O- — CID 142888121

IUPAC(Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3cccc(Cl)c3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C23H16ClFN4O/c24-16-2-1-3-18(13-16)28-23-27-11-10-21(29-23)15-6-9-20(26)19(12-15)22(30)14-4-7-17(25)8-5-14/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+
InChIKeyZJEYYJUFTLMTTA-BPHNXJNLSA-M
MW417.85 g/mol
LogP4.76
Rot. Bonds4

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

(Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 142888121) has the molecular formula C23H15ClFN4O- and a molecular weight of 417.85 g/mol. Its IUPAC name is (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name(Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
PubChem CID142888121
Molecular FormulaC23H15ClFN4O-
Molecular Weight417.85 g/mol
Exact Mass417.09
IUPAC Name(Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2ccnc(Nc3cccc(Cl)c3)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C23H16ClFN4O/c24-16-2-1-3-18(13-16)28-23-27-11-10-21(29-23)15-6-9-20(26)19(12-15)22(30)14-4-7-17(25)8-5-14/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+
InChIKeyZJEYYJUFTLMTTA-BPHNXJNLSA-M
XLogP4.76
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.76
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

2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-(3-fluorophenyl)ethanol
CID 24824534
4-(3-Aminophenyl)-N-(3-chlorophenyl)-2-pyrimidinamine
CID 44453733
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 44530270
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530278
2-[[2-(3-Chloroanilino)pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530288
N-(3-Chlorophenyl)-4-[3-(1-piperidinyl)phenyl]-2-pyrimidinamine
CID 44453707
1-[4-(2-Aminopyrimidin-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 2824422
N-(3-Chloro-4-fluorophenyl)-2-phenyl-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 53147235
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 11554313
4-tert-butyl-N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]pyrimidin-2-amine
CID 11575697
1-[[[2-(3-Chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]cyclohexan-1-ol
CID 11576230

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (CID 142888121) is (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is [H]/N=C1\C=CC(c2ccnc(Nc3cccc(Cl)c3)n2)=C\C1=C(\[O-])c1ccc(F)cc1.
What is the InChIKey of (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is ZJEYYJUFTLMTTA-BPHNXJNLSA-M. The full InChI is InChI=1S/C23H16ClFN4O/c24-16-2-1-3-18(13-16)28-23-27-11-10-21(29-23)15-6-9-20(26)19(12-15)22(30)14-4-7-17(25)8-5-14/h1-13,26,30H,(H,27,28,29)/p-1/b22-19-,26-20+.
What are the key properties of (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
(Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 417.85 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 142888121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).