[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium

C18H16ClN4O+ — CID 142196769

IUPAC[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(NC)n2)=C\C1=C(\[OH2+])c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O/c1-21-18-22-9-8-16(23-18)12-4-7-15(20)14(10-12)17(24)11-2-5-13(19)6-3-11/h2-10,20,24H,1H3,(H,21,22,23)/p+1/b17-14-,20-15+
InChIKeyFDJPFFFKFRRCFQ-KIYPBSQKSA-O
MW339.81 g/mol
LogP3.28
Rot. Bonds3

About [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium

[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium (PubChem CID 142196769) has the molecular formula C18H16ClN4O+ and a molecular weight of 339.81 g/mol. Its IUPAC name is [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium.

Molecular Properties

Compound Name[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
PubChem CID142196769
Molecular FormulaC18H16ClN4O+
Molecular Weight339.81 g/mol
Exact Mass339.10
IUPAC Name[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium
SMILES[H]/N=C1\C=CC(c2ccnc(NC)n2)=C\C1=C(\[OH2+])c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O/c1-21-18-22-9-8-16(23-18)12-4-7-15(20)14(10-12)17(24)11-2-5-13(19)6-3-11/h2-10,20,24H,1H3,(H,21,22,23)/p+1/b17-14-,20-15+
InChIKeyFDJPFFFKFRRCFQ-KIYPBSQKSA-O
XLogP3.28
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 53.28
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)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium?
The IUPAC name of [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium (CID 142196769) is [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium.
What is the SMILES notation for [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium?
The canonical SMILES for [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium is [H]/N=C1\C=CC(c2ccnc(NC)n2)=C\C1=C(\[OH2+])c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium?
The InChIKey is FDJPFFFKFRRCFQ-KIYPBSQKSA-O. The full InChI is InChI=1S/C18H15ClN4O/c1-21-18-22-9-8-16(23-18)12-4-7-15(20)14(10-12)17(24)11-2-5-13(19)6-3-11/h2-10,20,24H,1H3,(H,21,22,23)/p+1/b17-14-,20-15+.
What are the key properties of [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium?
[(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium has a molecular weight of 339.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(4-chlorophenyl)-[6-imino-3-[2-(methylamino)pyrimidin-4-yl]cyclohexa-2,4-dien-1-ylidene]methyl]oxidanium is sourced from PubChem (CID 142196769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).