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

C18H14FN4O- — CID 142196802

IUPAC(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2cc(C)nc(N)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-10-8-16(23-18(21)22-10)12-4-7-15(20)14(9-12)17(24)11-2-5-13(19)6-3-11/h2-9,20,24H,1H3,(H2,21,22,23)/p-1/b17-14-,20-15+
InChIKeyISTHPUWCWACBTQ-KIYPBSQKSA-M
MW321.34 g/mol
LogP2.25
Rot. Bonds2

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

(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 142196802) has the molecular formula C18H14FN4O- and a molecular weight of 321.34 g/mol. Its IUPAC name is (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
PubChem CID142196802
Molecular FormulaC18H14FN4O-
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
SMILES[H]/N=C1\C=CC(c2cc(C)nc(N)n2)=C\C1=C(\[O-])c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O/c1-10-8-16(23-18(21)22-10)12-4-7-15(20)14(9-12)17(24)11-2-5-13(19)6-3-11/h2-9,20,24H,1H3,(H2,21,22,23)/p-1/b17-14-,20-15+
InChIKeyISTHPUWCWACBTQ-KIYPBSQKSA-M
XLogP2.25
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.25
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-(1-Methoxycyclohexyl)-6-phenyl-2-pyrimidinamine
CID 745958
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2S)-2-hydroxy-2-phenyl-ethyl]guanidine
CID 6480066
2-{[Amino-(4,6-dimethyl-pyrimidin-2-ylamino)-methyl]-amino}-1-phenyl-ethanol
CID 3013269
2-[(Benzyloxy)amino]-4,6-dimethylpyrimidine
CID 796119
(Z)-2-(6-phenethylpyrimidin-4-yl)-1-phenyl-ethenol
CID 135480613
4,6-Bis(4-fluorostyryl)pyrimidin-2-amine
CID 166175206
4-[3-(Benzyloxy)propyl]-6-methylpyrimidin-2-amine
CID 70759342
1-(2-Amino-6-methylpyrimidin-4-yl)-4-(4-fluorophenyl)piperidin-4-ol
CID 11472155
4-(4-Fluorophenyl)-6-methylpyrimidin-2-amine
CID 14810437
4-(3-Fluorophenyl)-6-methylpyrimidin-2-amine
CID 21846380
4-(2-Fluorophenyl)-6-methylpyrimidin-2-amine
CID 50961155
6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine
CID 54516110

Frequently Asked Questions

What is the IUPAC name of (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate (CID 142196802) is (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is [H]/N=C1\C=CC(c2cc(C)nc(N)n2)=C\C1=C(\[O-])c1ccc(F)cc1.
What is the InChIKey of (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is ISTHPUWCWACBTQ-KIYPBSQKSA-M. The full InChI is InChI=1S/C18H15FN4O/c1-10-8-16(23-18(21)22-10)12-4-7-15(20)14(9-12)17(24)11-2-5-13(19)6-3-11/h2-9,20,24H,1H3,(H2,21,22,23)/p-1/b17-14-,20-15+.
What are the key properties of (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate?
(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 321.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 142196802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).