1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine

C14H16ClFN4O — CID 90799463

IUPAC1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine
SMILESCOC1C=C/C(=N\c2nc(Cl)ncc2F)CC1=CN(C)C
InChIInChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-5,7-8,12H,6H2,1-3H3/b9-8?,18-10+
InChIKeyWDNVQSONXJCUOA-ATGBNUTHSA-N
MW310.76 g/mol
LogP2.76
Rot. Bonds3

About 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine

1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine (PubChem CID 90799463) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine
PubChem CID90799463
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine
SMILESCOC1C=C/C(=N\c2nc(Cl)ncc2F)CC1=CN(C)C
InChIInChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-5,7-8,12H,6H2,1-3H3/b9-8?,18-10+
InChIKeyWDNVQSONXJCUOA-ATGBNUTHSA-N
XLogP2.76
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine (CID 90799463) is 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine is COC1C=C/C(=N\c2nc(Cl)ncc2F)CC1=CN(C)C.
What is the InChIKey of 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine?
The InChIKey is WDNVQSONXJCUOA-ATGBNUTHSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-5,7-8,12H,6H2,1-3H3/b9-8?,18-10+.
What are the key properties of 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine?
1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine has a molecular weight of 310.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-5-fluoropyrimidin-4-yl)imino-2-methoxycyclohex-3-en-1-ylidene]-N,N-dimethylmethanamine is sourced from PubChem (CID 90799463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).