(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine

C12H16F2N6 — CID 154483109

IUPAC(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine
SMILES[H]/N=C(/n1cc(C)cc/c1=N\[H])C(F)(F)/C(N)=C/C=C(N)N
InChIInChI=1S/C12H16F2N6/c1-7-2-5-10(18)20(6-7)11(19)12(13,14)8(15)3-4-9(16)17/h2-6,18-19H,15-17H2,1H3/b8-3-,18-10+,19-11+
InChIKeyCWGAZDCNHTUHOO-KNGBRMKKSA-N
MW282.30 g/mol
LogP0.34
Rot. Bonds3

About (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine

(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine (PubChem CID 154483109) has the molecular formula C12H16F2N6 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine
PubChem CID154483109
Molecular FormulaC12H16F2N6
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine
SMILES[H]/N=C(/n1cc(C)cc/c1=N\[H])C(F)(F)/C(N)=C/C=C(N)N
InChIInChI=1S/C12H16F2N6/c1-7-2-5-10(18)20(6-7)11(19)12(13,14)8(15)3-4-9(16)17/h2-6,18-19H,15-17H2,1H3/b8-3-,18-10+,19-11+
InChIKeyCWGAZDCNHTUHOO-KNGBRMKKSA-N
XLogP0.34
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine?
The IUPAC name of (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine (CID 154483109) is (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine is [H]/N=C(/n1cc(C)cc/c1=N\[H])C(F)(F)/C(N)=C/C=C(N)N.
What is the InChIKey of (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine?
The InChIKey is CWGAZDCNHTUHOO-KNGBRMKKSA-N. The full InChI is InChI=1S/C12H16F2N6/c1-7-2-5-10(18)20(6-7)11(19)12(13,14)8(15)3-4-9(16)17/h2-6,18-19H,15-17H2,1H3/b8-3-,18-10+,19-11+.
What are the key properties of (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine?
(3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine has a molecular weight of 282.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5,5-difluoro-6-imino-6-(2-imino-5-methyl-1-pyridinyl)hexa-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 154483109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).