(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine

C10H12F3N5O — CID 144979450

IUPAC(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(/N)C(F)(F)F)c1nc2c(n1C)CN(O)C2
InChIInChI=1S/C10H12F3N5O/c1-17-7-4-18(19)3-6(7)16-9(17)5(14)2-8(15)10(11,12)13/h2,14,19H,3-4,15H2,1H3/b8-2-,14-5+
InChIKeyQCSNHUSUUFNNMQ-AVOKKWQYSA-N
MW275.23 g/mol
LogP0.90
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine

(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine (PubChem CID 144979450) has the molecular formula C10H12F3N5O and a molecular weight of 275.23 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine
PubChem CID144979450
Molecular FormulaC10H12F3N5O
Molecular Weight275.23 g/mol
Exact Mass275.10
IUPAC Name(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(/N)C(F)(F)F)c1nc2c(n1C)CN(O)C2
InChIInChI=1S/C10H12F3N5O/c1-17-7-4-18(19)3-6(7)16-9(17)5(14)2-8(15)10(11,12)13/h2,14,19H,3-4,15H2,1H3/b8-2-,14-5+
InChIKeyQCSNHUSUUFNNMQ-AVOKKWQYSA-N
XLogP0.90
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine (CID 144979450) is (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(/N)C(F)(F)F)c1nc2c(n1C)CN(O)C2.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine?
The InChIKey is QCSNHUSUUFNNMQ-AVOKKWQYSA-N. The full InChI is InChI=1S/C10H12F3N5O/c1-17-7-4-18(19)3-6(7)16-9(17)5(14)2-8(15)10(11,12)13/h2,14,19H,3-4,15H2,1H3/b8-2-,14-5+.
What are the key properties of (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine?
(Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine has a molecular weight of 275.23 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(5-hydroxy-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl)-4-iminobut-2-en-2-amine is sourced from PubChem (CID 144979450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).