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

C19H18FN4O+ — CID 142196866

IUPAC[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(NCC)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-2-22-19-23-10-9-17(24-19)13-5-8-16(21)15(11-13)18(25)12-3-6-14(20)7-4-12/h3-11,21,25H,2H2,1H3,(H,22,23,24)/p+1/b18-15-,21-16+
InChIKeyLYMRUNVQWULAFT-TXWVUNSISA-O
MW337.38 g/mol
LogP3.16
Rot. Bonds4

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

[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium (PubChem CID 142196866) has the molecular formula C19H18FN4O+ and a molecular weight of 337.38 g/mol. Its IUPAC name is [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium.

Molecular Properties

Compound Name[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
PubChem CID142196866
Molecular FormulaC19H18FN4O+
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(NCC)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-2-22-19-23-10-9-17(24-19)13-5-8-16(21)15(11-13)18(25)12-3-6-14(20)7-4-12/h3-11,21,25H,2H2,1H3,(H,22,23,24)/p+1/b18-15-,21-16+
InChIKeyLYMRUNVQWULAFT-TXWVUNSISA-O
XLogP3.16
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The IUPAC name of [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium (CID 142196866) is [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium.
What is the SMILES notation for [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The canonical SMILES for [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium is [H]/N=C1\C=CC(c2ccnc(NCC)n2)=C\C1=C(\[OH2+])c1ccc(F)cc1.
What is the InChIKey of [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
The InChIKey is LYMRUNVQWULAFT-TXWVUNSISA-O. The full InChI is InChI=1S/C19H17FN4O/c1-2-22-19-23-10-9-17(24-19)13-5-8-16(21)15(11-13)18(25)12-3-6-14(20)7-4-12/h3-11,21,25H,2H2,1H3,(H,22,23,24)/p+1/b18-15-,21-16+.
What are the key properties of [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium?
[(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium has a molecular weight of 337.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-[2-(ethylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium is sourced from PubChem (CID 142196866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).